Staff

Abstract:
A new approach is developed for computational modelling of microstructure evolution problems. The approach combines the phase-field method with the recently-developed laminated element technique (LET) which is a simple and efficient method to model weak discontinuities using non-conforming finite-element meshes. The essence of LET is in treating the elements that are cut by an interface as simple laminates of the two phases, and this idea is here extended to propagating interfaces so that the volume fraction of the phases and the lamination orientation vary accordingly. In the proposed LET-PF approach, the phase-field variable (order parameter), which is governed by an evolution equation of the Ginzburg–Landau type, plays the role of a level-set function that implicitly defines the position of the (sharp) interface. The mechanical equilibrium subproblem is then solved using the semisharp LET technique. Performance of LET-PF is illustrated by numerical examples. In particular, it is shown that, for the problems studied, LET-PF exhibits higher accuracy than the conventional phase-field method so that, for instance, qualitatively correct results can be obtained using a significantly coarser mesh, and thus at a lower computational cost.

Keywords:
Microstructure evolution,Interfaces,Laminate,Phase-field method,Finite element method

Abstract:
If a thin layer of an incompressible elastic material is pressed between two plane surfaces, the effective stiffness is very sensitive to the presence of frictional slip. This effect is investigated using a low-order polynomial representation of the through-thickness displacement profile. Results show good agreement with finite element studies and also show that the stiffness is significantly affected by that part of the layer [if any] outside the loaded region. The same result is then used in convolution to approximate the load-displacement response for a convex indenter.

Keywords:
Thin elastic layer,Coulomb friction,Contact mechanics

Abstract:
When modelling discontinuities (interfaces) using the finite element method, the standard approach is to use a conforming finite-element mesh in which the mesh matches the interfaces. However, this natural approach can prove cumbersome if the geometry is complex, in particular in 3D. In this work, we develop an efficient technique for a non-conforming finite-element treatment of weak discontinuities by using laminated microstructures. The approach is inspired by the so-called composite voxel technique that has been developed for FFT-based spectral solvers in computational homogenization. The idea behind the method is rather simple. Each finite element that is cut by an interface is treated as a simple laminate with the volume fraction of the phases and the lamination orientation determined in terms of the actual geometrical arrangement of the interface within the element. The approach is illustrated by several computational examples relevant to the micromechanics of heterogeneous materials. Elastic and elastic-plastic materials at small and finite strain are considered in the examples. The performance of the proposed method is compared to two alternative, simple methods showing that the new approach is in most cases superior to them while maintaining the simplicity.

Keywords:
Finite element method,Interface,Weak discontinuity,Laminate,Homogenization,Elasticity,Plasticity

Abstract:
In this work, we develop a new algorithm to solve large-scale incompressible time-dependent fluid-structure interaction problems using a matrix-free finite element method in arbitrary Lagrangian–Eulerian frame of reference. We derive a semi-implicit time integration scheme which improves the geometry-convective explicit scheme for problems involving the interaction between incompressible hyperelastic solids and incompressible fluids. The proposed algorithm relies on the reformulation of the time-discrete problem as a generalized Stokes problem with strongly variable coefficients, for which optimal preconditioners have recently been developed. The resulting algorithm is scalable, optimal, and robust: we test our implementation on model problems that mimic classical Turek-Hron benchmarks in two and three dimensions, and investigate timing and scalability results.

Keywords:
arbitrary Lagrangian-Eulerian, finite element method, fluid-structure interaction, geometric multigrid, matrix-free method, monolithic scheme

Abstract:
We present a comprehensive modeling study on the patterns of propagating instabilities in NiTi tubes under proportional axial–torsion loading. Our study directly refers to the experimental work of Reedlunn et al. (2020), with a particular focus on the unique longitudinal transformation bands that occur in torsion-dominated loading paths. A previously-developed gradient-enhanced model of pseudoelasticity is employed and is adapted to incorporate the residual stresses. In addition, our finite-element setup accounts for the impact of collet grips on the NiTi tubes via a simplified frictional contact model. The results demonstrate the capability of the model in capturing subtle features of the transformation patterns observed in the experiment, including the multi-finger fronts in tension-dominated loading and longitudinal bands in torsion-dominated loading. Our study suggests that the combination of the residual stresses and the collet grips facilitates the formation of longitudinal bands.

Keywords:
Shape memory alloys,Phase transformation,Strain localization,Propagating instabilities,Finite-element method

Abstract:
Direct experimental characterization of indentation-induced martensitic microstructures in pseudoelastic shape memory alloys (SMAs) is not possible, and thus there is a lack of evidence and understanding regarding the microstructure pattern and related features. To fill this gap, in this work we employ the phase-field method to provide a detailed and systematic analysis of martensitic phase transformation during nanoindentation. A recently-developed finite-element-based computational model is used for this purpose, and a campaign of large-scale 3D simulations is carried out. First, the orientation-dependent indentation response in CuAlNi (a widely studied SMA) is examined. A detailed investigation of the predicted microstructures reveals several interesting features, some of them are consistent with theoretical predictions and some can be (to some extent) justified by experiments other than micro/nanoindentation. The results also highlight the key role of finite-deformation effects and elastic anisotropy of the phases on the model predictions. Next, a detailed study of indentation-induced martensitic transformation in NiTiPd (a potential low-hysteresis SMA) with varying Pd content is carried out. In terms of hysteresis, the results demonstrate the prevailing effect of the transformation volume change over phase compatibility in the conditions imposed by nanoindentation and emphasize on the dominant role of the interfacial energy at small scales. Results of such scope have not been reported so far.

Keywords:
Nanoindentation,Pseudoelasticity,Twinning,Microstructure formation,Phase-field method

Abstract:
Needle-like twins are observed experimentally within the transition layer at the martensite–twinned martensite interface. We utilize a phase-field approach to investigate this microstructure. Our goal is to simulate the morphology of the transition layer and to perform a detailed analysis to characterize its interfacial and elastic micro-strain energy. To illustrate the micromechanical framework developed for that purpose, sample computations are carried out for a CuAlNi shape memory alloy undergoing a cubic-to-orthorhombic martensitic transformation. A particular focus of the study is on size-dependent morphology through examining the impact of twin spacing. Additionally, our results reveal that certain twin volume fractions lead to the emergence of twin branching as a way to minimize the total free energy stored in the microstructure.

Keywords:
Microstructure,Martensitic transformation,Transition layer,Phase-field method,Size effects

Abstract:
A new model of gradient crystal plasticity is developed in which the incompatibility of plastic deformation field is simultaneously included in two different ways. The first one is well known and incorporates the gradient effect of accumulated rotation of the crystallographic lattice on the kinematic hardening in the Cosserat crystal plasticity model. The second way incorporates the effect of the current incompatibility of lattice spin on the total dislocation density rate, resulting in an additional isotropic hardening term in the gradient-enhanced hardening law. The latter effect involves a natural length scale that is fully determined in terms of standard quantities of a non-gradient hardening law and evolves during plastic deformation. The relative significance of the two effects depends on the values of material parameters, which is demonstrated by the results of calculations of 1D and 3D examples for a Cu single crystal. If the second effect is predominant, then the Cosserat formulation provides only a regularization, and then the model can be used to predict size effects. This is shown by 3D simulations of the size effect in spherical indentation of a copper single crystal. Since the gradient-enhanced hardening law does not involve any adjustable parameter, the obtained agreement of the model prediction with the experimental indentation size effect on hardness can be regarded as surprisingly good.

Keywords:
gradient plasticity, crystal plasticity, Cosserat continuum, length scale, indentation size effect, 3D model

Abstract:
A finite-strain phase-field model of coupled deformation twinning and crystal plasticity is developed in the paper. Twinning is treated as a displacive transformation characterized by a volume-preserving stretch rather than a simple shear, the latter considered in the conventional approach. It is shown that the two approaches are equivalent in the sharp-interface description, but not in the diffuse-interface description. In the proposed stretch-based kinematics, each pair of conjugate twinning systems is represented by a single twin deformation variant, and thus a single order parameter suffices to consistently describe the two conjugate twinning systems, thereby treating them equally. The model is formulated in the framework of incremental energy minimization, which, upon time discretization, leads to a quasi-optimization problem due to the specific form of the incremental potential within the diffuse interfaces. To facilitate finite-element implementation, a micromorphic formulation of the model is employed. As an application, tensile twinning in HCP magnesium alloys is examined, and a set of comprehensive 2D plane-strain problems is studied to illustrate the features of the proposed approach.

Keywords:
deformation twinning, microstructure, phase-field method, crystal plasticity, magnesium alloy

Abstract:
In honour of Professor Henryk Petryk on the occasion of his 70th Birthday

Abstract:
Large-scale 3D martensitic microstructure evolution problems are studied using a finite-element discretization of a finite-strain phase-field model. The model admits an arbitrary crystallography of transformation and arbitrary elastic anisotropy of the phases, and incorporates Hencky-type elasticity, a penalty-regularized double-obstacle potential, and viscous dissipation. The finite-element discretization of the model is performed in Firedrake and relies on the PETSc solver library. The large systems of linear equations arising are efficiently solved using GMRES and a geometric multigrid preconditioner with a carefully chosen relaxation. The modeling capabilities are illustrated through a 3D simulation of the microstructure evolution in a pseudoelastic CuAlNi single crystal during nano-indentation, with all six orthorhombic martensite variants taken into account. Robustness and a good parallel scaling performance have been demonstrated, with the problem size reaching 150 million degrees of freedom.

Keywords:
phase-field method, finite-element method, large-scale simulations, shape memory alloys, nano-indentation

Abstract:
We show that the logarithmic (Hencky) strain and its derivatives can be approximated, in a straightforward manner and with a high accuracy, using Padé approximants of the tensor (matrix) logarithm. Accuracy and computational efficiency of the Padé approximants are favourably compared to an alternative approximation method employing the truncated Taylor series. As an application, Hencky-type hyperelasticity models are considered, in which the elastic strain energy is expressed in terms of the Hencky strain, and of our particular interest is the anisotropic energy quadratic in the Hencky strain. Finite-element computations are carried out to examine performance of the Padé approximants of tensor logarithm in Hencky-type hyperelasticity problems. A discussion is also provided on computation of the stress tensor conjugate to the Hencky strain in a general anisotropic case.

Keywords:
logarithmic strain, Padé approximation method, hyperelasticity, anisotropy, finite-element method

Abstract:
A micromorphic formulation of the phase-field model of martensitic transformation is developed within the incremental energy minimization framework. In contrast to the conventional phase-field formulation, the order parameters are viewed as local variables and the corresponding evolution equations are solved at the material-point level, i.e. at the Gauss points in the finite-element setting. From a computational standpoint, such a treatment is advantageous for complex evolution laws that may lead to computational difficulties if treated globally, as in the conventional phase-field formulation. In the micromorphic formulation, each order parameter is coupled to its micromorphic counterpart governed by a global Helmholtz-type PDE. This coupling ensures that the interfacial energy and related size effects are correctly captured by the model. In this work, the micromorphic approach is applied to a finite-strain multivariant phase-field model that incorporates rate-independent dissipation. The augmented Lagrangian technique is then used to transform the resulting non-smooth incremental minimization problem to a smooth and unconstrained saddle-point problem. Microstructure evolution under nano-indentation is studied to illustrate the approach.

Keywords:
phase-field method, micromorphic approach, rate-independent dissipation, incremental energy minimization, microstructure, shape-memory alloys

Abstract:
The effect of formation and evolution of stress-induced martensitic microstructures on macroscopic mechanical properties of shape memory alloys in the pseudoelastic regime is investigated with account for size-dependent energy of interfaces. A quantitative relationship is established between the changes in free energy and dissipation on the interfaces at three microstructural scales and the overall mechanical characteristic of the material under tensile loading. The multiscale analysis carried out for a polycrystalline NiTi shape memory alloy has revealed that the interfacial energy storage and dissipation can strongly affect the shape and width of the stress–strain hysteresis loop. The predicted non-monotonic stress–strain response for the material of a selected grain size shows a remarkable similarity to the experimental one extracted from a tensile test of a laminate by Hallai and Kyriakides (2013). By the classical Maxwell construction, the non-monotonic response for a material element results in a commonly observed stress plateau for a tensile specimen, which is associated with the propagation of phase transformation fronts. This behaviour is confirmed with striking accuracy by 3D finite-element computations performed for a macroscopic tensile specimen, in which propagating instability bands are treated explicitly.

Keywords:
microstructures, martensitic transformation, size effects, incremental energy minimization, propagating instabilities

Abstract:
This paper is concerned with modelling of propagating instabilities and transformation patterns in NiTi tubes subjected to combined tension–torsion loading. A recently developed gradient-enhanced finite-strain model of pseudoelasticity is employed for this purpose, and respective finite-element computations are carried out. It is shown that the model is capable of representing a number of experimentally observed effects. The major effect, which has not been successfully modelled to date, is that the transformation is inhomogeneous under tension-dominated loading and alters towards a homogeneous transformation as the level of torsion is increased. To capture this effect, the model must deliver a non-monotonic (up-down-up) stress–strain response in tension and a monotonic one in torsion, and this can be achieved if the model includes three features: tension–compression asymmetry, transverse isotropy of the transformation strain, and deformation-dependent hardening/softening response. A detailed study is also carried out regarding the transformation yield locus. The results reveal an ambiguity in determination of the yield locus for tension-dominated loading and hence an ambiguity in determination of the tension–compression asymmetry. This aspect seems to have been overlooked in the literature despite its impact on correct interpretation of experimental results.

Keywords:
shape memory alloys, phase transformation, strain localization, finite-element method

Abstract:
The Mori–Tanaka (MT) scheme is a well-established mean-field model that combines simplicity and good predictive capabilities. The additive tangent MT scheme is a popular variant of the method that is suitable for elastic–viscoplastic composites. This work is concerned with the analysis of some intrinsic features of the additive tangent MT scheme, in particular, of spurious softening in the macroscopic response that may be encountered when the Perzyna-type viscoplasticity model is used. The resulting non-monotonic macroscopic stress–strain response is clearly non-physical, but it also has a negative impact on the efficiency and robustness of the MT model when it is used as a local constitutive model in concurrent multiscale finite-element computations. As shown in the paper, the spurious softening is more pronounced when the so-called soft isotropization is employed to compute the viscoplastic Hill tensor, but it is also observed, although for a much narrower range of material parameters, in the case of the hard isotropization and when no isotropization is applied. Moreover, the softening is promoted at low strain rates, for high elastic contrast, and for high volume fractions of inclusions. Nevertheless, if the soft isotropization is avoided, the additive tangent MT scheme proves to be a feasible and computationally robust mean-field model that can be successfully employed in finite-element computations.

Keywords:
mean-field homogenization, Mori–Tanaka method, isotropization, composite materials, viscoplasticity

Abstract:
Stress-induced martensitic transformation in polycrystalline NiTi under tension often proceeds through formation and propagation of macroscopic phase transformation fronts, i.e., diffuse interfaces that separate the transformed and untransformed domains. A gradient-enhanced 3D finite-strain model of pseudoelasticity is developed in this work with the aim to describe the related phenomena. The underlying softening response is regularized by enhancing the Helmholtz free energy of a non-gradient model with a gradient term expressed in terms of the martensite volume fraction. To facilitate finite-element implementation, a micromorphic-type regularization is then introduced following the approach developed recently in the 1D small-strain context. The complete evolution problem is formulated within the incremental energy minimization framework, and the resulting non-smooth minimization problem is solved by employing the augmented Lagrangian technique. In order to account for the thermomechanical coupling effects, a general thermomechanical framework, which is consistent with the second law of thermodynamics and considers all related couplings, is also developed. Finite-element simulations of representative 3D problems show that the model is capable of representing the loading-rate effects in a NiTi dog-bone specimen and complex transformation patterns in a NiTi tube under tension. A parametric study is also carried out to investigate the effect of various parameters on the characteristics of the macroscopic transformation front.

Keywords:
phase transformation, softening, strain localization, micromorphic regularization, finite-element method

Abstract:
Generalized continuum theories involve non-standard boundary conditions that are associated with the additional kinematic variables introduced in those theories, e.g., higher gradients of the displacement field or additional kinematic degrees of freedom. Accordingly, formulation of a contact problem for such a continuum necessarily requires that adequate contact conditions are formulated for the additional kinematic variables and/or for the respective generalized tractions. In this paper, we address several related open problems, namely, how to enhance the classic contact conditions to include the effects of the additional kinematic variables, how to link the enhanced contact model to the underlying microstructure of the solid, and how to do it in a consistent manner. As a first step towards a new class of contact models for generalized continua, a microblock contact model is derived for a Cosserat solid based on simple micromechanical considerations. To illustrate the non-trivial effects introduced by the non-standard boundary conditions, the problem of compression of an infinite strip with nonaligned microblocks is considered, and the analytical solution is derived for the corresponding boundary layers. A Hertz-like contact problem is also solved numerically with the focus on non-standard features of the solution and on the related size effects.

Keywords:
microstructure, contact problems, size effects, boundary layers, Cosserat continuum

Abstract:
Solid contacts involving soft materials are important in mechanical engineering or biomechanics. Experimentally, such contacts have been shown to shrink significantly under shear, an effect which is usually explained using adhesion models. Here we show that quantitative agreement with recent high-load experiments can be obtained, with no adjustable parameter, using a non-adhesive model, provided that finite deformations are taken into account. Analysis of the model uncovers the basic mechanisms underlying anisotropic shear-induced area reduction, local contact lifting being the dominant one. We confirm experimentally the relevance of all those mechanisms, by tracking the shear-induced evolution of tracers inserted close to the surface of a smooth elastomer sphere in contact with a smooth glass plate. Our results suggest that finite deformations are an alternative to adhesion, when interpreting a variety of sheared contact experiments involving soft materials.

Keywords:
contact mechanics, friction, contact area, elastomer, full-field measurement

Abstract:
A finite-strain phase-field model is developed for the analysis of multivariant martensitic transformation during nano-indentation. Variational formulation of the complete evolution problem is developed within the incremental energy minimization framework. Computer implementation is performed based on the finite-element method which allows a natural treatment of the finite-strain formulation and of the contact interactions. A detailed computational study of nano-indentation reveals several interesting effects including the pop-in effect associated with nucleation of martensite and the energy-lowering breakdown of the symmetry of microstructure. The effect of the indenter radius is also examined revealing significant size effects governed by the interfacial energy.

Keywords:
phase-field method, microstructure, shape-memory alloys, nano-indentation, size effects

Abstract:
Friction in lubricated soft contacts is examined using a ball-on-disc tribometer with the focus on the effect of configuration. In the soft-on-hard and hard-on-soft configurations, one of the contact-pair members is soft while the other one is hard. In the soft-on-soft configuration, both members are soft. For a soft disc, time-dependent viscoelastic deformations contribute to friction. Upon correction for the hysteretic losses, estimated using a theoretical model, the friction coefficient in the full-film regime does not depend on configuration. This holds also for high loads, when the deformations are finite. The combined effect of configuration and surface roughness on the transition from the full-film to the mixed lubrication regime is also examined.

Keywords:
soft-EHL, mixed lubrication, surface roughness, finite deformation

Abstract:
A recently developed gradient-enhanced crystal-plasticity model is applied to predict the size effects in wedge indentation. In the model, the internal length scale is defined through standard quantities that appear in the underlying non-gradient hardening law. A careful calibration of the non-gradient hardening law is thus performed, and the model is validated against published experimental results. To this end, a comprehensive computational study of wedge indentation into a nickel single crystal is performed, and the obtained results show a good agreement with the experiment in terms of the load–penetration depth curves for three wedge angles, as well as in terms of the distributions of lattice rotation, GND density, and net Burgers vector. For the indentation depth of about 200 μm, as employed in the experiment, the predicted size effects are insignificant. Accordingly, the size effects are next studied for the indentation depth varied between 200 μm and 1 μm. As an intermediate result, apparently not published to date, the general 3D crystal plasticity model with anisotropic hardening is consistently reduced to a 2D plane-strain model in which plastic deformation is realized by three effective in-plane slip systems, each representing two crystallographic slip systems.

Keywords:
Indentation size effect, Geometrically necessary dislocations, Crystal plasticity, Gradient plasticity, Finite-element method

Abstract:
In this paper, rate-independent dissipation is introduced into the phase-field framework for modelling of displacive transformations, such as martensitic phase transformation and twinning. The finite-strain phase-field model developed recently by the present authors is here extended beyond the limitations of purely viscous dissipation. The variational formulation, in which the evolution problem is formulated as a constrained minimization problem for a global rate-potential, is enhanced by including a mixed-type dissipation potential that combines viscous and rate-independent contributions. Effective computational treatment of the resulting incremental problem of non-smooth optimization is developed by employing the augmented Lagrangian method. It is demonstrated that a single Lagrange multiplier field suffices to handle the dissipation potential vertex and simultaneously to enforce physical constraints on the order parameter. In this way, the initially non-smooth problem of evolution is converted into a smooth stationarity problem. The model is implemented in a finite-element code and applied to solve two- and three-dimensional boundary value problems representative for shape memory alloys

Keywords:
Phase-field method, Microstructure, Martensite, Twinning, Non-smooth optimization

Abstract:
Shape memory alloys, notably NiTi, often exhibit softening pseudoelastic response that results in formation and propagation of Lüders-like bands upon loading, for instance, in uniaxial tension. A common approach to modelling softening and strain localization is to resort to gradient-enhanced formulations that are capable of restoring well-posedness of the boundary-value problem. This approach is also followed in the present paper by introducing a gradient-enhancement into a simple one-dimensional model of pseudoelasticity. In order to facilitate computational treatment, a micromorphic-type regularization of the gradient-enhanced model is subsequently performed. The formulation employs the incremental energy minimization framework that is combined with the augmented Lagrangian treatment of the resulting non-smooth minimization problem. A thermomechanically coupled model is also formulated and implemented in a finite-element code. The effect of the loading rate on the localization pattern in a NiTi wire under tension is studied, and the features predicted by the model show a good agreement with the experimental observations. Aditionally, an analytical solution is provided for a propagating interface (macroscopic transformation front) both for the gradient-enhanced model and for its micromorphic version

Keywords:
martensite, phase transformation, micromorphic model, strain localization, thermomechanical coupling

Abstract:
This review summarizes recent advances in the area of tribology based on the outcome of a Lorentz Center workshop surveying various physical, chemical and mechanical phenomena across scales. Among the main themes discussed were those of rough surface representations, the breakdown of continuum theories at the nano- and microscales, as well as multiscale and multiphysics aspects for analytical and computational models relevant to applications spanning a variety of sectors, from automotive to biotribology and nanotechnology. Significant effort is still required to account for complementary nonlinear effects of plasticity, adhesion, friction, wear, lubrication and surface chemistry in tribological models. For each topic, we propose some research directions.

Keywords:
Tribology, Multiscale modeling, Multiphysics modeling, Roughness, Contact, Friction, Adhesion, Wear, Lubrication, Tribochemistry

Abstract:
Lubricated sliding contact between soft solids is an interesting topic in biomechanics and for the design of small-scale engineering devices. As a model of this mechanical set-up, two elastic nonlinear solids are considered jointed through a frictionless and bilateral surface, so that continuity of the normal component of the Cauchy traction holds across the surface, but the tangential component is null. Moreover, the displacement can develop only in a way that the bodies in contact do neither detach, nor overlap. Surprisingly, this finite strain problem has not been correctly formulated until now, so this formulation is the objective of the present paper. The incremental equations are shown to be non-trivial and different from previously (and erroneously) employed conditions. In particular, an exclusion condition for bifurcation is derived to show that previous formulations based on frictionless contact or 'spring-type' interfacial conditions are not able to predict bifurcations in tension, while experiments—one of which, ad hoc designed, is reported—show that these bifurcations are a reality and become possible when the correct sliding interface model is used. The presented results introduce a methodology for the determination of bifurcations and instabilities occurring during lubricated sliding between soft bodies in contact

Keywords:
frictionless contact, large strains, nonlinear elasticity

Abstract:
A consistent algorithmic treatment of the incremental Mori–Tanaka (MT) model for elasto-plastic composites is proposed. The aim is to develop a computationally efficient and robust micromechanical constitutive model suitable for large-scale finite-element computations. The resulting overall computational scheme is a doubly-nested iteration-subiteration scheme. The Newton method is used to solve the nonlinear equations at each level involved. Exact linearization is thus performed at each level so that a quadratic convergence rate can be achieved. To this end, the automatic differentiation (AD) technique is used, and the corresponding AD-based formulation is provided. Excellent overall performance of the present MT scheme in threedimensional finite-element computations is illustrated.

Keywords:
Mori–Tanaka method, Composite materials, Elasto-plasticity, Finite element method, Automatic differentiation

Abstract:
A novel methodology is proposed for estimating the strain hardening exponent of a metal single crystal directly from the spherical indentation test, without the need of solving the relevant inverse problem. The attention is focused on anisotropic piling-up and sinking-in that occur simultaneously in different directions, in contrast to the standard case of axial symmetry for isotropic materials. To correlate surface topography parameters with the value of material hardening exponent, a finite-element study of spherical indentation has been performed within a selected penetration depth range using a finite-strain crystal plasticity model. It is shown how the power-law hardening exponent can be estimated from the measured pile-up/sink-in pattern around the residual impression after indentation in a (001)-oriented fcc single crystal of a small initial yield stress. For this purpose, a new parameter of surface topography is defined as the normalized material volume displaced around the nominal contact zone, calculated by integration of the local residual height (positive or negative) over a centered circular ring. That indicator can be easily determined from an experimental topography map available in a digital form. Comparison is made with the estimates based on measurements of the contact area and the slope of the load–penetration depth curve in logarithmic coordinates. The proposed methodology is extended to estimation of the hardening exponent simultaneously with the initial yield stress when the latter is not negligible. Experimental verification for a Cu single crystal leads to promising conclusions.

Keywords:
metal crystal, elastoplasticity, finite deformation, strain hardening, experimental identification

Abstract:
The incremental Mori–Tanaka model of elasto-plastic composites is discussed, and the corresponding finite-step formulation is shown to lead to discontinuities in the overall response at the instant of elastic-to-plastic transition in the matrix. Specifically, two situations may be encountered: the incremental equations may have two solutions or no solution. In the former situation, switching between the two solutions is associated with a jump in the overall stress. Response discontinuities are studied in detail for a special case of proportional deviatoric loading. The discontinuities constitute an undesirable feature of the incremental Mori–Tanaka scheme that apparently has not been discussed in the literature so far. Remedies to the related problems are briefly discussed.

Keywords:
mean-field homogenization, Mori–Tanaka method, incremental scheme, composite materials, elasto-plasticity

Abstract:
A finite-strain phase field model for martensitic phase transformation and twinning in shape memory alloys is developed and confronted with the corresponding sharp-interface approach extended to interfacial energy effects. The model is set in the energy framework so that the kinetic equations and conditions of mechanical equilibrium are fully defined by specifying the free energy and dissipation potentials. The free energy density involves the bulk and interfacial energy contributions, the latter describing the energy of diffuse interfaces in a manner typical for phase-field approaches. To ensure volume preservation during martensite reorientation at finite deformation within a diffuse interface, it is proposed to apply linear mixing of the logarithmic transformation strains. The physically different nature of phase interfaces and twin boundaries in the martensitic phase is reflected by introducing two order-parameters in a hierarchical manner, one as the reference volume fraction of austenite, and thus of the whole martensite, and the second as the volume fraction of one variant of martensite in the martensitic phase only. The microstructure evolution problem is given a variational formulation in terms of incremental fields of displacement and order parameters, with unilateral constraints on volume fractions explicitly enforced by applying the augmented Lagrangian method. As an application, size-dependent microstructures with diffuse interfaces are calculated for the cubic-to-orthorhombic transformation in a CuAlNi shape memory alloy and compared with the sharp-interface microstructures with interfacial energy effects.

Keywords:
Phase-field method, Microstructure, Martensite, Size effects, Shape memory alloys

Abstract:
Size-dependent microstructure of the interface layer between austenite and twinned martensite is studied using a recently developed finite-strain phase-field model. The microstructure is assumed periodic and two-dimensional, however, non-zero out-of-plane displacements are allowed so that the basic microstructural features, specifically the nominal orientation of the twinning and habit planes and the twin fraction, are consistent with the crystallographic theory of martensite. The phase-field computations are carried out for the CuAlNi shape memory alloy undergoing the cubic-to-orthorhombic transformation, and the corresponding four crystallographically distinct microstructures of the austenite–twinned martensite interface are studied in detail. The focus is on size-dependent morphology of the interface layer and on size-dependent interfacial and elastic micro-strain energy contributions. Two mechanisms of reducing the elastic micro-strain energy are revealed: formation of a non-planar zigzag-like interface and twin branching.

Keywords:
Microstructure, Phase transformation, Martensite, Phase-field method, Size effects

Abstract:
The Reynolds equation, which describes the lubrication effect arising through the interaction of two physical surfaces that are separated by a thin fluid film, is formulated with respect to a continuously evolving third surface that is described by a time-dependent curvilinear coordinate system. The proposed formulation essentially addresses lubrication mechanics at interfaces undergoing large deformations and a priori satisfies all objectivity requirements, neither of which are features of the classical Reynolds equation. As such, this formulation may be particularly suitable for non-stationary elastohydrodynamic lubrication problems associated with soft interfaces. The ability of the formulation to capture finite-deformation effects and the influence of the choice of the third surface are illustrated through analytical examples.

Keywords:
Reynolds equation, elastohydrodynamic lubrication, soft interfaces, time-dependent curvilinear coordinates, finite deformations, objectivity

Abstract:
Soft elastohydrodynamic lubrication regime is typical for many elastomeric and biological contacts. As one or both contacting bodies are then highly compliant, relatively low contact pressures may lead to large deformations which are neglected in the classical EHL theory. In the paper, the related finite-deformation effects are studied for two representative soft-EHL problems. To this end, a fully-coupled nonlinear formulation has been developed which combines finite-strain elasticity for the solid and the Reynolds equation for the fluid, both treated using the finite element method with full account of all elastohydrodynamic couplings. Results of friction measurements are also reported and compared to theoretical predictions for lubricated contact of a rubber ball sliding against a steel disc under high loads.

Keywords:
Soft-EHL problem, Finite deformation, Finite element method, Monolithic scheme

Abstract:
In our previous paper, a simple gradient-enhancement of the classical continuum theory of plasticity of single crystals deformed by multislip has been proposed for incorporating size effects. A single internal length scale has been derived as an explicit function of the flow stress defined as the isotropic part of critical resolved shear stresses. The present work is focused on verification whether the simplifications involved are not too severe and allow satisfactory predictions of size effects. The model has been implemented in a finite element code and applied to three-dimensional simulations of fcc single crystals. We have found that the experimentally observed indentation size effect in a Cu single crystal is captured correctly in spite of the absence of any adjustable length-scale parameter. The finite element treatment relies on introducing non-local slip rates that average and smoothen on an element scale the corresponding local quantities. Convergence of the finite element solution to the analytical one is also verified for the one-dimensional problem of a boundary layer formed at a constrained interface.

Keywords:
gradient plasticity, geometrically necessary dislocations, boundary layer, size effects, indentation, finite element method

Abstract:
A simple gradient-enhancement of the classical continuum theory of plasticity of single crystals deformed by multislip is proposed for incorporating size effects in a manner consistent with phenomenological laws established in materials science. Despite considerable efforts in developing gradient theories, there is no consensus regarding the minimal set of physically based assumptions needed to capture the slip-gradient effects in metal single crystals and to provide a benchmark for more refined approaches. In order to make a step towards such a reference model, the concept of the tensorial density of geometrically necessary dislocations generated by slip-rate gradients is combined with a generalized form of the classical Taylor formula for the flow stress. In the governing equations in the rate form, the derived internal length scale is expressed through the current flow stress and standard parameters so that no further assumption is needed to define a characteristic length. It is shown that this internal length scale is directly related to the mean free path of dislocations and possesses physical interpretation which is frequently missing in other gradient-plasticity models.

Keywords:
gradient plasticity, geometrically necessary dislocations, single crystal, strain-hardening, internal length scale, size effect

Abstract:
A finite-strain formulation is developed, implemented and tested for a constitutive model capable of describing the transition from granular to fully dense state during cold forming of ceramic powder. This constitutive model (as well as many others employed for geomaterials) embodies a number of features, such as pressure-sensitive yielding, complex hardening rules and elastoplastic coupling, posing considerable problems in a finite-strain formulation and numerical implementation. A number of strategies are proposed to overcome the related problems, in particular, a neo-Hookean type of modification to the elastic potential and the adoption of the second Piola–Kirchhoff stress referred to the intermediate configuration to describe yielding. An incremental scheme compatible with the formulation for elastoplastic coupling at finite strain is also developed, and the corresponding constitutive update problem is solved by applying a return mapping algorithm.

Keywords:
Plasticity, Elastoplastic coupling, Finite element method, Automatic differentiation

Abstract:
Significant research effort is concentrated worldwide on development of graphene-based metal-matrix composites with enhanced thermomechanical properties. In this work, we apply two classical micromechanical mean-field theories to estimate the effective thermoelastic properties that can be achieved in practice for a copper–graphene composite. In the modelling, graphene is treated as an anisotropic material, and the effect of its out-of-plane properties, which are less recognized than the in-plane properties, is studied in detail. To address the severe difficulties in processing of graphene-based metal-matrix composites, the copper–graphene composite is here assumed to additionally contain, due to imperfect processing, particles of graphite and voids. It is shown quantitatively that the related imperfections may significantly reduce the expected enhancement of the effective properties. The present predictions are also compared to the experimental data available in the literature.

Keywords:
Metal-matrix composites (MMCs), Mechanical properties, Thermal properties, Micro-mechanics, Graphene

Abstract:
Texture evolution in commercially pure titanium deformed by equal-channel angular pressing (ECAP) and extrusion with forward–backward rotating die (KoBo) is studied both experimentally and numerically. New results are provided that demonstrate the effects of distinct and complex deformation paths on the texture in the ultra-fine grained (UFG) material obtained after severe plastic deformation (SPD). The numerical simulations are based on the self-consistent viscoplastic method of grain-to-polycrystal scale transition. A recently proposed modification of the probabilistic scheme for twinning is used that provides consistent values of the twin volume fraction in grains. The basic components of the experimentally observed texture are reasonably well reproduced in the modelling. The numerical simulations provide an insight into the internal mechanisms of plastic deformation, revealing substantial activity of mechanical twinning in addition to the basal and prismatic slip in titanium processed by ECAP.

Keywords:
Texture evolution, UFG materials, SPD processes, Crystal plasticity, Twinning

Abstract:
The simulation of industrial processes involving cold compaction of powders allows for the optimization of the production of both traditional and advanced ceramics. The capabilities of a constitutive model previously proposed by the authors are explored to simulate simple forming processes, both in the small and in the large strain formulation. The model is based on the concept of elastoplastic coupling – providing a relation between density changes and variation of elastic properties – and has been tailored to describe the transition between a granular ceramic powder and a dense green body. Finite element simulations have been compared with experiments on an alumina ready-to-press powder and an aluminum silicate spray-dried granulate. The simulations show that it is possible to take into account friction at the die wall and to predict the state of residual stress, density distribution and elastic properties in the green body at the end of the forming process.

Keywords:
Ceramic forming, Granular material, Elastoplasticity, Constitutive model, Material modelling

Abstract:
The constitutive modelling of granular, porous and quasi-brittle materials is based on yield (or damage) functions, which may exhibit features (for instance, lack of convexity, or branches where the values go to infinity, or ‘false elastic domains’) preventing the use of efficient return-mapping integration schemes. This problem is solved by proposing a general construction strategy to define an implicitly defined convex yield function starting from any convex yield surface. Based on this implicit definition of the yield function, a return-mapping integration scheme is implemented and tested for elastic–plastic (or -damaging) rate equations. The scheme is general and, although it introduces a numerical cost when compared to situations where the scheme is not needed, is demonstrated to perform correctly and accurately.

Keywords:
Plasticity, Return mapping algorithm, Automatic differentiation

Abstract:
A new method to compute numerically efficient closed-form representation of matrix exponential and its derivative is developed for 3 × 3 matrices with real eigenvalues. The matrix exponential is obtained by automatic differentiation of an appropriate scalar generating function in a general case, and highly accurate asymptotic expansions are derived for special cases in which the general formulation exhibits ill-conditioning, for instance, for almost equal eigenvalues. Accuracy and numerical efficiency of the closed-form matrix exponential as compared with the truncated series approximation are studied. The application of the closed-form matrix exponential in the finite-strain elastoplasticity is also presented. To this end, several time-discrete evolution laws employing the exponential map are discussed for J2 plasticity with isotropic hardening and nonlinear kinematic hardening of Armstrong–Frederick type. The discussion is restricted to the case of elastic isotropy and implicit time integration schemes. In this part, the focus is on a general automatic differentiation-based formulation of finite-strain plasticity models. Numerical efficiency of the corresponding incremental schemes is studied in the context of the FEM.

Keywords:
automatic differentiation, symbolic methods, ADB form, exponential map, kinematic hardening

Abstract:
Computational contact homogenization approach is applied to study friction anisotropy resulting from asperity interaction in elastic contacts. Contact of rough surfaces with anisotropic roughness is considered with asperity contact at the micro scale being governed by the isotropic Coulomb friction model. Application of a micro-to-macro scale transition scheme yields a macroscopic friction model with orientation- and pressure-dependent macroscopic friction coefficient. The macroscopic slip rule is found to exhibit a weak non-associativity in the tangential plane, although the slip rule at the microscale is associated in the tangential plane. Counterintuitive effects are observed for compressible materials, in particular, for auxetic materials.

Keywords:
Contact, Friction, Anisotropy, Roughness, Micromechanics

Abstract:
It is known that in two-dimensional periodic arrays of dislocations the summation of the periodic image fields is conditionally convergent. This is due to the long-range character of the elastic fields of dislocations. As a result, the stress field obtained for a doubly periodic array of dislocation dipoles may contain a spurious constant stress that depends on the adopted summation scheme. In the present work, we provide, based on micromechanical considerations, a simple physical explanation of the origin of the conditional convergence of lattice sums of image interactions. In this context, the spurious stresses are found in a closed form for an arbitrary elastic anisotropy, and this is achieved without using the stress field of an individual dislocation. An alternative procedure is also developed where the macroscopic spurious stresses are determined using the solution of the Eshelby's inclusion problem.

Keywords:
dislocation dynamics, conditional convergence, micromechanics, Eshelby’s inclusion problem

Abstract:
Nano- and micro-indentation of Cu single crystals is performed in directions not aligned with crystallographic axes. Such tests correspond to mechanical characterization of incidentally oriented grains in a polycrystalline or composite material. Orientation and size dependence of complex patterns of surface piling-up and sinking-in around the imprint are investigated. Experimental observations are compared with finite element simulations based on the large deformation crystal plasticity theory.

Keywords:
Copper, Nanoindentation, AFM, EBSD, Crystal plasticity, Finite element method

Abstract:
A mixed formulation of the mass-conserving cavitation model is developed. The cavitation problem is formulated in terms of the hydrodynamic pressure and a complementary variable representing the void fraction in the cavitation zone. Weak form of the mass-balance equation is consistently derived, and it exhibits subtle differences with respect to the available formulations. Finite element treatment preserves the two-field formulation, and a semi-smooth Newton method is applied to solve the resulting discretized equations. A monolithic Newton-based scheme is also applied to solve the fully coupled elastohydrodynamic lubrication problem in the soft-EHL regime. Numerical examples illustrate the performance of the computational scheme.

Keywords:
Lubrication, Cavitation, Reynolds equation, Soft-EHL problem

Abstract:
We present a study of the mechanical deformations of boron nitride nanotubes (BNNTs) in crossed junctions. The structure and deformation of the crossed tubes in the junction are characterized by using atomic force microscopy. Our results show that the total tube heights are reduced by 20%–33% at the crossed junctions formed by double-walled BNNTs with outer diameters in the range of 2.21–4.67 nm. The measured tube height reduction is found to be in a nearly linear relationship with the summation of the outer diameters of the two tubes forming the junction. The contact force between the two tubes in the junction is estimated based on contact mechanics theories and found to be within the range of 4.2–7.6 nN. The Young's modulus of BNNTs and their binding strengths with the substrate are quantified, based on the deformation profile of the upper tube in the junction, and are found to be 1.07 ± 0.11 TPa and 0.18–0.29 nJ/m, respectively. Finally, we perform finite element simulations on the mechanical deformations of the crossed BNNT junctions. The numerical simulation results are consistent with both the experimental measurements and the analytical analysis. The results reported in this paper contribute to a better understanding of the structural and mechanical properties of BNNTs and to the pursuit of their applications.

Keywords:
Atomic force microscopy, Elastic moduli, Nanotubes, Carbon nanotubes, Finite element methods

Abstract:
A fully coupled implicit scheme is developed for quasi-steady-state wear problems. The formulation admits finite configuration changes due to both deformation and wear. The unconditionally stable implicit backward-Euler scheme is used for time integration of the shape evolution problem. Thus, the solution may proceed with large time increments, contrary to the commonly used explicit forward-Euler scheme, in which the time increment is restricted by the stability condition. This comes at the cost that the shape transformation mapping constitutes an additional unknown. As a result, a kind of an arbitrary Lagrangian–Eulerian (ALE) formulation is obtained in which the problem is solved simultaneously for the nodal positions and displacements. The incremental coupled problem is solved using the Newton method which leads to a highly efficient computational scheme, as illustrated by two- and three-dimensional numerical examples.

Keywords:
Contact, Wear, Shape evolution, Arbitrary Lagrangian–Eulerian formulation, Automatic differentiation

Abstract:
A model of pseudoelasticity in shape memory alloys is developed within the incremental energy minimization framework. Three constitutive functions are involved: the Helmholtz free energy and rate-independent dissipation that enter incrementally the minimized energy function, and the constraint function that defines the limit transformation strains. The proposed implementation is based on a unified augmented Lagrangian treatment of both the constitutive constraints and nonsmooth dissipation function. A methodology for easy reformulation of the model from the small-strain to finite-deformation regime is presented. Finite element computations demonstrate robustness of the finite-strain version of the model and illustrate the effects of tension–compression asymmetry and transversal isotropy of the surface of limit transformation strains.

Keywords:
shape memory alloys (SMA), phase transformation, energy methods, finite element method, augmented Lagrangian method

Abstract:
A computationally efficient model of evolution of contact and wear is developed for a general periodic pin-on-flat problem with the focus on the pin-on-disc configuration and Archard wear model. The evolving contact state is assumed to be fully controlled by the wear process except during a short initial transient period controlled by both wear and elasticity. The contact pressure distribution is thus obtained by considering only the local wear model and the geometry of the conforming contact, without referring to the underlying elasticity problem. Evolution of the contact state is then obtained by time integration of the resulting rate-problem, and two computational schemes are developed for that purpose employing either the forward- or the backward-Euler method. The model is successfully verified against a three-dimensional finite element model. A dimensionless wear-mode index specifying the relative magnitude of wear coefficients of the contact pair is introduced, and model predictions are presented as a function of this parameter.

Keywords:
Contact mechanics, Wear, Simulation, Quasi-steady-state process, Rigid-wear model, Pin-on-disc

Abstract:
The paper is aimed at modelling of evolution of crystallographic texture in KOBO extrusion which is an unconventional process of extrusion assisted by cyclic torsion. The analysis comprises two steps. In the first step, the kinematics of the KOBO extrusion process is determined using the finite element method. A simplifying assumption is adopted that the material flow is not significantly affected by plastic hardening, and thus a rigid-viscoplastic material model with no hardening is used. In the second step, evolution of crystallographic texture is modelled along the trajectories obtained in the first step. A micromechanical model of texture evolution is used that combines the crystal plasticity model with a self-consistent grain-to-polycrystal scale transition scheme, and the VPSC code is used for that purpose. Since each trajectory corresponds to a different deformation path, the resulting pole figures depend on the position along the radius of the extruded rod.

Keywords:
plasticity, microstructure, crystallographic texture, KOBO extrusion

Abstract:
A finite deformation contact problem with friction and wear is studied in which the shape changes due to wear are finite. Accordingly, in addition to the initial configuration and the current configuration, an intermediate time-dependent configuration is introduced that corresponds to the undeformed body of the shape changed due to wear. Two time scales are also introduced in order to distinguish the fast time of the actual deformation (contact) problem from the slow time of the wear process (shape evolution problem). Separation of these time scales allows us to partially decouple the deformation problem and the shape evolution problem. Shape parameterization is introduced and the corresponding shape update scheme is formulated as a minimization problem. In particular, a second-order scheme is developed which exploits shape sensitivities of the deformation problem. Numerical examples are provided to illustrate the performance and accuracy of the proposed numerical schemes.

Keywords:
Frictional contact, Wear, Sensitivity analysis

Abstract:
This study is concerned with isothermal stability of equilibrium of evolving laminated microstructures in pseudo-elastic solids with a multi-well free energy function. Several possible modes of instability associated with phase transition between energy wells are analysed. The related rate-independent dissipation is included by imposing a threshold value on the thermodynamic driving force. For a homogenized phase-transforming laminate with no length scale it is shown that localization instability is a rule in case of a non-zero interfacial jump of a directional nominal stress, irrespectively of actual boundary conditions. A stabilizing effect of elastic micro-strain energy at the boundary of the localization zone is demonstrated for laminates of finite spacing. Illustrative numerical examples are given for an evolving austenite–martensite laminate in a crystal of CuZnAl shape memory alloy.

Keywords:
Microstructures, Phase transformation, Laminates, Energy methods, Stability

Abstract:
A procedure for the modelling of microstructural changes induced by non-uniform large plastic deformation of metals is developed. For a given plastic working process, a set of deformation paths for different initial locations of a material element is generated first for a non-hardening material by using the finite element method. Next, changes of a cellular microstructure and related hardening effects along each path are calculated by using a recently proposed model. The procedure is applied to a non-conventional process of cold extrusion assisted by cyclic rotation of the die. The evolution of microstructural parameters, their effect on strain hardening and a distribution map over the specimen cross-section are calculated.

Keywords:
non-uniform deformation, dislocation cells, grain refinement, hardening, quantitative prediction

Abstract:
The interfacial energy due to elastic micro-strains at the austenite–twinned martensite interface is calculated for the NiTi shape memory alloy undergoing cubic-to-monoclinic B2 ↔ B19' transformation. For each crystallographically distinct microstructure, an energetically favourable local shape of the interface is determined. The approach employs finite element computations and energy minimization with respect to shape parameters, taking into account elastic anisotropy of the phases and finite-strain kinematics. The effect of atomic-scale interfacial energy is studied.

Keywords:
microstructure, martensitic phase transformation, shape memory alloys (SMA), interface structure, micromechanical modelling

Abstract:
A systematic study of a specific martensitic microstructure, called the X-microstructure, is carried out with the focus on the CuAlNi shape memory alloy undergoing the cubic-to-orthorhombic transformation. The set of all crystallographically distinct candidate X-microstructures is determined, and it is shown that, according to the crystallographic theory of martensite, none of them is compatible. Almost compatible X-microstructures, which involve elastic strains, are thus examined. These microstructures are searched in the neighborhood of all candidate X-microstructures by minimizing the total elastic strain energy with respect to the microstructure parameters. Several low-energy X-microstructures are found, and it is shown that the total elastic strain energy correlates reasonably well with one of the indicators which characterize incompatibility of the corresponding candidate X-microstructure.

Keywords:
Microstructure, Martensitic phase transformation, Shape memory alloys (SMA), Energy minimization

Abstract:
The aim of this paper is to present a general method for automation of finite element formulations of large deformation contact problems. A new automatic-differentiation-based notation is introduced that represents a bridge between the classical mathematical notation of contact mechanics and the actual computer implementation of contact finite elements. Automation of derivation of the required formulas (e.g. element residual and tangent matrix) combined with automatic code generation makes the finite element implementation possible at a moderate effort. Accordingly, several 3D contact formulations have been implemented in this work, including penalty and augmented Lagrangian treatments of contact constraints, and several contact smoothing techniques. A typical benchmark problem could thus be executed in an objective way leading to a comprehensive study of the efficiency and the accuracy of various formulations of 3D contact finite elements.

Keywords:
automatic differentiation, symbolic methods, automation, frictional contact, contact smoothing, augmented Lagrangian method

Abstract:
The combined effect of friction and macroscopic plastic deformation on asperity flattening is studied. Crushing of a periodic array of wedge-like asperities is formulated as a rigid-viscoplastic periodic indentation problem with superimposed macroscopic deformation. A micromechanical framework is developed and the corresponding boundary value problem is solved using the finite element method. An anomalous regime of asperity flattening is predicted at low flattening rates, in which the effect of friction on asperity flattening is opposite to that observed in the absence of macroscopic deformation and also at high flattening rates. An incremental elastoplastic analysis confirms this finding.

Keywords:
Asperity flattening, Real contact area, Surface layer, Metal forming

Abstract:
Direct differentiation method of sensitivity analysis is developed for frictional contact problems. As a result of the augmented Lagrangian treatment of contact constraints, the direct problem is solved simultaneously for the displacements and Lagrange multipliers using the Newton method. The main purpose of the paper is to show that this formulation of the augmented Lagrangian method is particularly suitable for sensitivity analysis because the direct differentiation method leads to a non-iterative exact sensitivity problem to be solved at each time increment. The approach is applied to a general class of three-dimensional frictional contact problems, and numerical examples are provided involving large deformations, multibody contact interactions, and contact smoothing techniques.

Keywords:
Sensitivity analysis, Direct differentiation method, Frictional contact, Augmented Lagrangian method

Abstract:
A model of evolving martensitic microstructures is formulated that incorporates the interfacial energy and dissipation on three different scales corresponding to the grain boundaries attained by martensite plates, the interfaces between austenite and martensite plates, and the twin interfaces within martensite plates. Three different time scales are also considered in order to clarify the meaning of rate-independent dissipation related to instabilities at more refined temporal and spatial scales. On the slowest time scale, the process of deformation and martensitic phase transformation is investigated as being composed of segments of smooth quasi-static evolution separated by sudden jumps associated with creation or annihilation of interfaces. A general evolution rule is used in the form of minimization of the incremental energy supply to the whole compound thermodynamic system, including the rate-independent dissipation. Close relationship is shown between the evolution rule and the thermodynamic condition for stability of equilibrium, with no a priori assumption on convexity of the dissipation function. It is demonstrated that the extension of the minimum principle from the first-order rates to small but finite increments requires a separate symmetry restriction imposed on the state derivative of the dissipation function. Formulae for the dissipation associated with annihilation of interfaces are proposed that exhibit limited path-independence and satisfy that symmetry requirement. By exploiting the incremental energy minimization rule with the help of the transport theorems, local propagation conditions are derived for both planar and curved phase transformation fronts. The theory serves as a basis for the algorithm for calculation of the stress-induced evolution of martensitic microstructures along with their characteristic dimensions and related hysteresis loops in shape memory alloys; the examples are given in Part II of the paper.

Keywords:
Microstructures, Phase transformation, Grain boundaries, Energy methods, Stability

Abstract:
This paper is a continuation of the Part I (H. Petryk, S. Stupkiewicz, Interfacial energy and dissipation in martensitic phase transformations. Part I: Theory. J. Mech. Phys. Solids, 2010, doi:10.1016/j.jmps.2009.11.003). A fully three-dimensional model of an evolving martensitic microstructure is examined, taking into account size effects due to the interfacial energy and also dissipation related to annihilation of interfaces. The elastic micro-strain energy at microstructured interfaces is determined with the help of finite element computations and is approximated analytically. Three interface levels are examined: of grain boundaries attained by parallel martensite plates, of interfaces between austenite and twinned martensite, and of twin interfaces within the martensite phase. Minimization of the incremental energy supply, being the sum of the increments in the free energy and dissipation of the bulk and interfacial type at all levels, is used as the evolution rule, based on the theory presented in Part I. An example of the formation and evolution of a rank-three laminated microstructure of finite characteristic dimensions in a pseudoelastic CuAlNi shape memory alloy is examined quantitatively.

Keywords:
Microstructures, Phase transformation, Grain boundaries, Energy methods, Shape memory alloys (SMA)

Abstract:
A multi-scale model of stress-induced phase transformation and martensite variant reorientation in shape memory alloy (SMA) polycrystals is developed. It is proposed to include neighbouring-grain interaction in a simple manner by introducing an intermediate bi-crystal level into the sequential averaging scheme for SMA. The constitutive relationships are defined by specifying the free energy and dissipation functions. At the level of a single grain, the rate-independent dissipation function is used that incorporates the dissipation due to forward and reverse austenite-to-martensite transformation as well as reorientation of martensite variants. The global response of the model is simulated numerically by minimizing the total incremental energy supply. Specific examples are calculated for a NiTi polycrystal for proportional and non-proportional loading paths.

Keywords:
Phase transformation, Dissipation, Microstructure, Multi-scale model, Incremental energy minimization

Abstract:
Thermal contact conductance (TCC) is studied in the whole range of real contact area fractions between zero and unity. For this purpose, a two-scale model is developed in which the effective (macroscopic) TCC coefficient is obtained from the solution of the heat conduction problem at the scale of asperities. Additional thermal resistance at the real contact spots is included in the model. The model is applied for several real 3D roughness topographies for which the effective TCC coefficient is determined as a function of the real contact area fraction and the local TCC coefficient at real contact spots. An analytical function is found which approximates this relationship in the whole range of parameters, and a characteristic length-scale parameter is introduced which characterizes the effective TCC properties of a rough surface.

Keywords:
Roughness topography, Real contact area, Thermal contact conductance, Characteristic length

Abstract:
Size effects in pseudoelastic polycrystalline shape memory alloys are studied by considering a representative spherical laminated domain (subgrain) and its interfacial energy at three scales: at the subgrain boundaries, at the austenite–martensite interfaces, and at the twin boundaries. Two sources of interfacial energy are accounted for, namely the atomic-scale energy of twin and phase boundaries and the elastic strain energy at microstructured interfaces, the latter being predicted theoretically. The evolution of microstructure of the representative domain is determined using the incremental energy minimization rule applied to the sum of the increments in the Helmholtz free energy and rate-independent dissipation. The size-dependent part of dissipation is estimated by assuming that negative increments in interfacial energy, associated with annihilation of interfaces, cannot be reverted back into the bulk free energy and are thus dissipated. Simple analytic formula for the interfacial energy dissipated in a complete forward-reverse transformation cycle is derived and combined with a micromechanical model of a polycrystalline NiTi shape memory alloy. A numerical example illustrating size-dependent hysteresis in the stress-induced martensitic transformation is presented.

Keywords:
interfacial energy, incremental energy minimization, dissipation, martensitic transformation

Abstract:
W niniejszym artykule przedstawiono energetyczne podejście do wieloskalowego modelowania ewolucji mikrostruktur martenzytycznych w stopach z pamięcią kształtu. Energia swobodna Helmholtza i energia dyssypowana w układzie reprezentowane są przez sumy członów odpowiadających energii objętościowej oraz energii powierzchniowej na granicach mikro-strukturalnych pomiędzy poszczególnymi wariantami martenzytu, fazami lub ziarnami. Ewolucja mikrostruktury jest wyznaczana drogą przyrostowej minimalizacji całkowitej energii dostarczanej do rozpatrywanego układu w procesie makroskopowo quasi-statycznym i izotermicznym. Ogólną procedurę zastosowano do numerycznych symulacji powstawania i ewolucji warstwowych struktur martenzytycznych indukowanych naprężeniowo w stopach z pamięcią kształtu. W energii powierzchniowej uwzględniono energię mikroodkształceń sprężystych w otoczeniu granic mikrostrukturalnych, wyznaczoną przy użyciu metody elementów skończonych. Policzone przykłady opisują ewolucję mikrostruktury martenzytycznej w formie laminatu trzeciego rzędu w stopie CuAlNi dla przemiany β1→γ1′ oraz jej zależność od sposobu uwzględnienia dyssypacji energii powierzchniowej.

Keywords:
energia powierzchniowa, minimalizacja energii, przemiana martenzytyczna

Abstract:
A computational framework has been developed for a fully coupled analysis of elastohydrodynamic lubrication and finite deformations of elastomeric reciprocating seals in hydraulic actuators. The relevant formulation is provided, which consistently treats finite configuration changes of the seal modelled as a hyperelastic (Mooney-Rivlin) solid. The steady-state hydrodynamic lubrication is modelled using the classical Reynolds equation. Coupling of the solid and fluid parts is fully accounted for, including friction due to shear stresses in the lubricant film. Detailed results of finite element simulations are provided for two benchmark problems of O-ring and rectangular rod seals in a wide range of process parameters.

Keywords:
Elastohydrodynamic lubrication, Hyperelastic model, Dynamic sealing

Abstract:
Soft elastohydrodynamic lubrication (EHL) problem is studied for a reciprocating elastomeric seal with full account of finite configuration changes. The fluid part is described by the Reynolds equation which is formulated on the deformed boundary of the seal treated as a hyperelastic body. The paper is concerned with the finite element (FE) treatment of this soft EHL problem. Displacement-based FE discretization is applied for the solid part. The Reynolds equation is discretized using the FE method or, alternatively, the discontinuous Galerkin method, both employing higher-order interpolation of pressure. The performance of both methods is assessed by studying convergence and stability of the solution for a benchmark problem of an O-ring seal. It is shown that the solution may exhibit spurious oscillations which occur in severe lubrication conditions. Mesh refinement results in reduction of these oscillations, while increasing the pressure interpolation order or application of the discontinuous Galerkin method does not help significantly.

Keywords:
Contact, Elastohydrodynamic lubrication, Finite element method, Discontinuous Galerkin method, Elastomeric seal

Abstract:
The effect of severe plastic deformation (SPD) during cyclic multi-axis compression on grain refinement and strain hardening in interstitial free (IF) steel is studied quantitatively. In the experimental part, the material samples were cold deformed in the MAXStrain(R) system by successive compression in two mutually orthogonal directions. The electron backscatter diffraction (EBSD) technique was used to measure the average spacing of the dislocation cell (low angle) and cell-block (high angle) boundaries. In the modelling part, the decrease in size of dislocation cells and cell blocks was expressed in terms of the effective plastic strain defined such that strain-rate reversals slow down its accumulation. The strengthening effect of microstructural evolution was included in the continuum mechanics framework of finite strain plasticity. Examples of simulation of the behaviour of IF steel severely deformed by multi-axis compression are calculated and compared to experimental data.

Keywords:
Modelling, Microstructure, Hardening, Severe plastic deformation

Abstract:
A micromechanical scheme is developed for predicting the morphology and interfacial energy of the interface layer between the parent phase and internally twinned martensite. Low-energy morphologies are determined by minimizing, with respect to shape parameters, the elastic microstrain energy associated with local incompatibility of transformation strains. The computational scheme involves a finite element solution to a problem of non-linear elasticity with eigenstrains, shape sensitivity analysis with respect to general shape parametrization and minimization employing a gradient-based algorithm. As an application, low-energy morphologies are studied for the austenite–martensite interface in the cubic-to-orthorhombic transformation in a CuAlNi shape memory alloy. Discussion of the results of the analysis includes comparison to alternative simplified methods in terms of the predicted morphologies and the corresponding interfacial energies.

Keywords:
Microstructure, Martensitic phase transformation, Shape memory alloys (SMA), Interface structure, Micromechanical modelling

Abstract:
The effect of severe plastic deformation (SPD) on grain refinement and strain hardening in polycrystalline metals is studied quantitatively. The decrease in size of dislocation cells and cell-blocks is expressed as a function of the effective plastic strain influenced by strain-rate reversals. The estimated growth of the high-angle boundary area fraction depends on the complexity of the three-dimensional deformation path. The strain hardening due to both dislocation and boundary strengthening is described in terms of microstructural parameters and incorporated in the continuum mechanics framework of finite strain plasticity. The proposed model provides a tool for quantitative comparison of different SPD processes. Examples of simulation of the behaviour of pure aluminium deformed by equal channel angular pressing (ECAP) and cyclic extrusion–compression are calculated.

Keywords:
Modelling, Microstructure, Severe plastic deformation, Ultra-fine grained materials

Abstract:
The effect of severe plastic deformation (SPD) during cyclic extrusion-compression (CEC) on grain refinement and strain hardening in AlMgSi alloy is studied quantitatively. New experimental results are presented showing that the average microband thickness and grain size decrease below 100 nm, i.e. a nanocrystalline material is obtained. In the modelling part, the decrease in size of dislocation cells and microbands is expressed in terms of the effective plastic strain defined such that strain rate reversals slow down its accumulation. Examples of simulation of the behaviour of AlMgSi alloy severely deformed by cyclic extrusion-compression are calculated and compared to experimental data.

Keywords:
Modelling, Microstructure, Hardening, Severe plastic deformation

Abstract:
A micromechanical model of stress-induced martensitic transformation in single crystals of shape memory alloys is developed. This model is a finite-strain counterpart to the approach presented recently in the small-strain setting [S. Stupkiewicz, H. Petryk, J. Mech. Phys. Solids 50 (2002) 2303–2331]. The stress-induced transformation is assumed to proceed by the formation and growth of parallel martensite plates within the austenite matrix. Propagation of phase transformation fronts is governed by a rate-independent thermodynamic criterion with a threshold value for the thermodynamic driving force, including in this way the intrinsic dissipation due to phase transition. This criterion selects the initial microstructure at the onset of transformation and governs the evolution of the laminated microstructure at the macroscopic level. A multiplicative decomposition of the deformation gradient into elastic and transformation parts is assumed, with full account for the elastic anisotropy of the phases. The pseudoelastic behavior of Cu–Zn–Al single crystal in tension and compression is studied as an application of the model.

Keywords:
Microstructures, Laminates, Finite deformations, Micromechanics, Shape memory alloys

Abstract:
A micromechanical scheme is developed for the analysis of elastic micro-strains induced by local incompatibilities at the austenite-twinned martensite interface. The aim of the paper is to estimate the elastic micro-strain energy which is an important factor in the formation of microstructures during the martensitic transformation. The finite deformation framework is applied, consistent with the crystallographic theory of martensite, and full account is taken for elastic anisotropy of the phases. As an example, the microstructures in the cubic-to-orthorhombic transformation in CuAlNi shape memory alloy are analyzed by the finite element method for the assumed class of zigzag shapes of the austenite-martensite interface at the micro-level. Finally, the effect of the interphase boundary energy on the microstructure of the transition layer is studied.

Keywords:
microstructure, martensitic phase transformation, shape memory alloys (SMA), interface structure, micromechanical modelling

Abstract:
Stress-induced martensitic transformations proceeding by the formation of internally faulted martensite plates are studied. The additional free energy associated with random stacking faults and the distinct elastic anisotropy of parent and product phases are accounted for in the micromechanical analysis of a thin plate-like inclusion of the martensite in the austenite matrix. The microstructure of the martensite plate is obtained as a solution of a constrained minimisation problem for load multiplier. The stress at which the transformation initiates and the predicted microstructure, i.e., plate orientation and the magnitude of shear induced by the stacking faults, depend on the stacking fault energy, loading direction and temperature. As an example, the microstructures are analysed in the 6M (M18R) martensite of a CuZnAl shape memory alloy.

Abstract:
A micro-mechanical model of stress-induced martensitic transformation in shape memory alloys is presented. A laminated microstructure of austenite and martensite phases is assumed along with a time-independent thermodynamic criterion for phase transformation. In numerical examples, the pseudoelastic behaviour of single crystals of CuZnAl and CuAlNi shape memory alloys is investigated. Several aspects are examined, including the effects of the loading direction, external constraints, detwinning, and instability of macroscopically uniform transformation.

Abstract:
The paper is concerned with modelling of stress-induced martensitic transformations in single crystals of shape memory alloys. The transformation is assumed to proceed by the formation and growth of parallel martensitic plates within an austenite matrix, as commonly observed in experiments. Phase transition is governed by a time-independent thermodynamic criterion. Martensite variant rearrangement (detwinning) is accounted for in case of internally twinned martensites. The examples illustrate the effect of deformation constraints on the microstructure evolution and overall response. Instability of macroscopically uniform transformation is predicted due to the softening behaviour at the material point scale.

Abstract:
In this paper a micromechanical modelling approach is proposed, which is aimed at studying the lubricant flow and asperity deformation in the thin-film hydrodynamic lubrication regime. A finite element model is developed which couples the local lubricant flow at the asperity scale with the deformation of the asperities and of the underlying surface layer. Reynolds equation is used to describe the flow of lubricant which is modelled as a Newtonian fluid. An illustrative numerical example is provided.

Abstract:
A phenomenological description of the evolution of real contact area in metal forming processes is presented with account for the effect of bulk plastic flow. A thin surface layer is considered and assumed to be weakened by the localized plastic deformation around surface asperities. The yield condition of this layer is expressed in terms of contact stresses, plastic strain rate of the bulk and real contact area fraction and its rate. The model applicability is illustrated by comparing its predictions of real contact area variation, depending on bulk strain, with predictions of micro-mechanical models and with experimental data.

Keywords:
Cutting and forming, Constitutive behaviour, Ideally plastic material, Frictional contact

Abstract:
Sensitivity analysis of large displacement multi-body two-dimensional contact problems with friction is developed in the paper. The incremental (path-dependent) sensitivity problem is derived by direct differentiation of the discretized equations governing the direct problem. In view of finite deformations, due attention is paid to spatial and nominal contact tractions and to proper formulation of the contact laws within the penalty approach. For these reasons an extended node-to-segment contact element is used to model the frictional contact interactions. As the finite elasto-plastic deformations of the contacting bodies are considered, the numerical procedures for computation of all the necessary characteristic formulae of the solid elements (for both the direct and the sensitivity problem) are automatically derived and generated using the symbolic algebra package AceGen. Numerical examples of shape and parameter sensitivity analysis illustrate the approach.

Abstract:
This paper is concerned with micromechanical modelling of stress-induced martensitic transformations in crystalline solids, with the focus on distinct elastic anisotropy of the phases and the associated redistribution of internal stresses. Micro–macro transition in stresses and strains is analysed for a laminated microstructure of austenite and martensite phases. Propagation of a phase transformation front is governed by a time-independent thermodynamic criterion. Plasticity-like macroscopic constitutive rate equations are derived in which the transformed volume fraction is incrementally related to the overall strain or stress. As an application, numerical simulations are performed for cubic β1 (austenite) to orthorhombic γ1′ (martensite) phase transformation in a single crystal of Cu–Al–Ni shape memory alloy. The pseudoelasticity effect in tension and compression is investigated along with the corresponding evolution of internal stresses and microstructure.

Keywords:
Phase transformation, Microstructures, Layered material, Constitutive behaviour, Shape memory alloy

Abstract:
Explicit and implicit time integration schemes are discussed in the context of sensitivity analysis of dynamic problems. The application of the fully explicit central difference method (CDM) proves to be efficient for many nonlinear problems. In the case of the corresponding dynamic sensitivity problem the CDM is less advantageous both from efficiency and accuracy points of view. Approximate sensitivity expressions are derived in the paper for nonlinear path-dependent problems allowing the application of an unconditionally stable implicit time integration scheme with the time step much larger than the time step of the explicit CDM scheme of the direct problem. The method seems to be particularly suitable for problems of quasi-static nature in which the dynamic terms are artificially introduced to allow explicit CDM solution of highly nonlinear equations.

Keywords:
sensitivity analysis, approximation methods, nonlinear problems, explicit dynamic formulation, time integration

Abstract:
The present paper is the second part of the contribution by Rojek and Telega (2001). An alternative adhesion law was used to the study of bone-implant interface. Numerical scheme was developed and applied to the knee joint after arthroplasty. Influence of wear debris on this interface and currently used wear models were investigated.

Keywords:
unilateral contact, adhesion, friction, wear, knee joint after arthroplasty, FEM

Abstract:
The most important effects related to monotonic and cyclic response of contact interfaces of brittle materials are analyzed in the paper. Next, the available constitutive models are reviewed with respect to their ability to describe these effects. Several micro-mechanical mechanisms are analyzed including decohesion, interaction of primary and secondary asperities, asperity wear and damage and formation of a third body granular layer. Finally, we propose new formulations of constitutive models for cyclic interface response.

Abstract:
A class of friction laws depending on the measure of contact surface expansion is defined in the paper within the continuum contact mechanics framework. The nominal and spatial forms of constitutive relations are discussed, including incremental penalty relations. Further, an extended node‐to‐segment element is derived which is capable of treating surface‐expansion‐dependent contact laws in a consistent way. The approach is suitable for any kind of node‐to‐segment contact elements. Finally, the computational efficiency of the extended element as well as other possible approaches are illustrated by numerical examples relevant to metal forming applications.

Abstract:
A model of friction accounting for third body particles at the contact interface is derived from a simple micro-mechanical model of a particle interacting with a hard tool surface and a soft workpiece surface. Also a wear law coupled with this friction model is proposed. When wear of the tool surface is considered, the abrasive contribution of hard particles is only accounted for. The rate of wear is associated with frictional dissipation rate rather than with the product of normal pressure and slip velocity as in the classical Archard wear law. Numerical examples illustrate applicability and properties of the proposed friction and wear model.

Keywords:
Contact friction, Wear, Hot metal forming, Third body abrasion

Abstract:
In metal-forming processes the tool-workpiece interaction is associated with friction forces due to cohesive bonds and ploughing of hard particles or asperities through the interface layer and also with irreversible asperity flattening. In the present work, the combined effect of adhesive and ploughing friction is accounted for by assuming two different length scales of interacting asperities of workpiece and tool. The constitutive model of friction slip is formulated by introducing the representative contact state variables and providing their evolution rules together with friction condition and the non-associated slip rule. The model parameters can be identified from micro-mechanical solutions of asperity flattening and ploughing problems. Also a purely phenomenological model is proposed. The dual asperity model is next applied to predict contact slip and friction response and in numerical analysis of two boundary value problems.

Keywords:
contact friction, metal forming, asperity flattening, ploughing

Abstract:
The frictional effects that occur at the fiber-matrix interfaces of brittle matrix composites essentially affect the mechanical behaviour of these materials. Some experimental results demonstrate the important role of interaction of asperities. In this paper, a model of fiber sliding is proposed for which the interface is assumed to be a dilatant layer. Reversible configurational dilatancy is accounted for, thus providing a more general model formulation, applicable for both monotonic and cyclic loading tests. The irreversible effects of wear of asperities can be included for large sliding distances or for cyclic loading. Application of the model is presented for some loading programs and the comparison of model predictions with available experimental results illustrates its capability.

Keywords:
Brittle matrix composites, Fiber sliding, Friction, Dilatancy, Interface parameters, Wear

Abstract:
The classical Coulomb friction condition and the sliding rule are generalized in order to account for friction anisotropy. A model of two surfaces with anisotropic layout of asperities interacting elastically is first considered in order to generate limit friction condition and a sliding rule. Next, a class of phenomenological models is considered in order to simulate anisotropic friction, sliding and wear rate of contacting surfaces.

Abstract:
An elastic beam resting on a frictional foundation and loaded by the concentrated force or moment applied at its tip is considered. The evolution of slip zones along the beam is discussed for both monotonie and cyclic loading. It is shown that an infinite number of slip zones develop and their propagation satisfies in some cases a self-similarity property. Transient hysteretic effects under cyclic loading are discussed. The closed form analytical solution is presented for the elastic friction model in the case of monotonie loading.

Abstract:
A computationally efficient procedure for modelling of microstructural changes on complex and spatially nonuniform deformation paths of severe plastic deformation (SPD) is presented. The analysis follows a two-step procedure. In the first step, motivated by saturation of material hardening at large accumulated strains, the steady-state kinematics of the process is generated for a non-hardening viscoplastic model by using the standard finite element method for a specified SPD scheme. In the second step, microstructural changes are investigated along the deformation-gradient trajectories determined in the first step for different initial locations of a material element. The aim of this study is to predict texture evolution and grain refinement in a non-conventional process of cold extrusion assisted by cyclic rotation of the die, called KOBO process, which leads to an ultra-fine grain structure. The texture evolution is calculated for fcc and hcp metals by applying crystal visco-plasticity combined with the self-consistent scale transition scheme. In parallel, by applying the simplified phenomenological model of microstructure evolution along the trajectories, grain refinement is modelled. The results are compared with available experimental data.

Keywords:
SPD processes, Texture evolution, UFG materials, Crystal plasticity, Grain refinement

Abstract:
Stress-induced formation and growth of internally twinned martensite plates within the austenite matrix in crystals of shape memory alloys is investigated. The recently developed model of evolving laminates is extended by taking into account the interfacial energy at three different scales. The interfacial energy density due to elastic strains at a twinned martensite boundary is calculated by the finite element method. Analytic relationships between characteristic dimensions of the rank-two laminate are derived by minimizing the size-dependent contribution of the interfaces to the total free energy. Specific examples have been calculated for the cubic-to-orthorhombic (β1 to γ1) stress-induced transformation in a CuAlNi shape memory alloy.

Keywords:
Shape memory alloys, Branched microstructures, Energy minimization, Continuum framework

Keywords:
shape memory alloys, branched microstructures, free energy, continuum model

Keywords:
microstructure, martensitic phase transformation, transition layer, phase-field method, size effects