The role of dissipation and defect energy in variational formulations of problems in strain-gradient plasticity. Part 1: polycrystalline plasticity

A general set of flow laws and associated variational formulations are constructed for small-deformation rate-independent problems in strain-gradient plasticity. The framework is based on the thermodynamically consistent theory due to Gurtin and Anand (J Mech Phys Solids 53:1624–1649, 2005), and includes as variables a set of microstresses which have both energetic and dissipative components. The flow law is of associative type. It is expressed as a normality law with respect to a convex but otherwise arbitrary yield function, or equivalently in terms of the corresponding dissipation function. Two cases studied are, first, an extension of the classical Hill-Mises or J ₂ flow law and second, a form written as a linear sum of the magnitudes of the plastic strain and strain gradient. This latter form is motivated by work of Evans and Hutchinson (Acta Mater 57:1675–1688, 2009) and Nix and Gao (J Mech Phys Solids 46:411–425, 1998), who show that it leads to superior correspondence with experimental results, at least for particular classes of problems. The corresponding yield function is obtained by a duality argument. The variational problem is based on the flow rule expressed in terms of the dissipation function, and the problem is formulated as a variational inequality in the displacement, plastic strain, and hardening parameter. Dissipative components of the microstresses, which are indeterminate, are absent from the formulation. Existence and uniqueness of solutions are investigated for the generalized Hill-Mises and linear-sum dissipation functions, and for various combinations of defect energy. The conditions for well-posedness of the problem depend critically on the choice of dissipation function, and on the presence or otherwise of a defect energy in the plastic strain or plastic strain gradient, and of internal-variable hardening.     

A deformation theory of strain gradient crystal plasticity that accounts for geometrically necessary dislocations

We propose a deformation theory of strain gradient crystal plasticity that accounts for the density of geometrically necessary dislocations by including, as an independent kinematic variable, Nye's dislocation density tensor [1953. Acta Metallurgica 1, 153-162]. This is accomplished in the same fashion as proposed by Gurtin and co-workers (see, for instance, Gurtin and Needleman [2005. J. Mech. Phys. Solids 53, 1-31]) in the context of a flow theory of crystal plasticity, by introducing the so-called defect energy. Moreover, in order to better describe the strengthening accompanied by diminishing size, we propose that the classical part of the plastic potential may be dependent on both the plastic slip vector and its gradient; for single crystals, this also makes it easier to deal with the “higher-order” boundary conditions. We develop both the kinematic formulation and its static dual and apply the theory to the simple shear of a constrained strip (example already exploited in Shu et al. [2001. J. Mech. Phys. Solids 49, 1361-1395], Bittencourt et al. [2003. J. Mech. Phys. Solids 51, 281-310], Niordson and Hutchinson [2003. Euro J. Mech. Phys. Solids 22, 771-778], Evers et al. [2004. J. Mech. Phys. Solids 52, 2379-2401], and Anand et al. [2005. J. Mech. Phys. Solids 53, 1789-1826]) to investigate what sort of behaviour the new model predicts. The availability of the total potential energy functional and its static dual allows us to easily solve this simple boundary value problem by resorting to the Ritz method.     

Modeling of polycrystals using a gradient crystal plasticity theory that includes dissipative micro-stresses

This study investigates thermodynamically consistent dissipative hardening in gradient crystal plasticity in a large-deformation context. A viscoplastic model which accounts for constitutive dependence on the slip, the slip gradient as well as the slip rate gradient is presented. The model is an extension of that due to Gurtin (Gurtin, M. E., J. Mech. Phys. Solids, 52 (2004) 2545–2568 and Gurtin, M. E., J. Mech. Phys. Solids, 56 (2008) 640–662)), and is guided by the viscoplastic model and algorithm of Ekh et al. (Ekh, M., Grymer, M., Runesson, K. and Svedberg, T., Int. J. Numer. Meths Engng, 72 (2007) 197–220) whose governing equations are equivalent to those of Gurtin for the purely energetic case. In contrast to the Gurtin formulation and in line with that due to Ekh et al., viscoplasticity in the present model is accounted for through a Perzyna-type regularization. The resulting theory includes three different types of hardening: standard isotropic hardening is incorporated as well as energetic hardening driven by the slip gradient. In addition, as a third type, dissipative hardening associated with plastic strain rate gradients is included. Numerical computations are carried out and discussed for the large strain, viscoplastic model with non-zero dissipative backstress.     

A comparison between crystal and isotropic strain gradient plasticity theories with accent on the role of the plastic spin

In the small deformation range, we consider crystal and isotropic “higher-order” theories of strain gradient plasticity, in which two different types of size effects are accounted for: (i) that dissipative, entering the model through the definition of an effective measure of plastic deformation peculiar of the isotropic hardening function and (ii) that energetic, included by defining the defect energy (i.e., a function of Nye's dislocation density tensor added to the free energy; see, e.g., [Gurtin, M.E., 2002. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 50, 5–32]). In order to compare the two modellings, we recast both of them into a unified deformation theory framework and apply them to a simple boundary value problem for which we can exploit the Γ-convergence results of [Bardella, L., Giacomini, A., 2008. Influence of material parameters and crystallography on the size effects describable by means of strain gradient plasticity. J. Mech. Phys. Solids 56 (9), 2906–2934], in which the crystal model is made isotropic by imposing that any direction be a possible slip system. We show that the isotropic modelling can satisfactorily approximate the behaviour described by the isotropic limit obtained from the crystal modelling if the former constitutively involves the plastic spin, as in the theory put forward in Section 12 of [Gurtin, M.E., 2004. A gradient theory of small-deformation isotropic plasticity that accounts for the Burgers vector and for dissipation due to plastic spin. J. Mech. Phys. Solids 52, 2545–2568]. The analysis suggests a criterium for choosing the material parameter governing the plastic spin dependence into the relevant Gurtin model.     

Rice Local Phase Angle Study for a Delamination Problem Between a Shape Memory Alloy and an Elastic Material

The present study is an extension of a recent paper of Freed et al. (J Mech Phys Solids 56:3003–3020, 2008). The final aim is to describe the transformation toughening behavior of a static crack along an interface between a shape memory alloy (SMA) and a linear elastic isotropic material. With an SMA as an equivalent Huber–Von Mises stress model (hypothesis of symmetric behavior between tension and compression), Freed et al. determine the initiation (ending) phase transformation yield surfaces in terms of the local phase angle introduced by Rice et al. (Metal ceramic interfaces, Pergamon Press, New York, pp 269–294, 1990). In this paper we give the general framework to determine this angle for a model integrating the asymmetry between tension and compression (experimentally measured: Vacher and Lexcellent in Proc ICM 6:231–236, 1991; Orgéas and Favier in Acta Mater 46(15):5579–5591, 2000), the Huber–Von Mises model being only a particular case. We demonstrate the local phase angle existence in an appropriate framing domain and give a sufficient hypothesis for its uniqueness and an algorithm to obtain it. Estimates are obtained in terms of physical quantities such as the Young modulus ratio, the bimaterial Poisson modulus values and also the choice of the yield loading functions. Finally, we illustrate this theoretical study by an application linking the asymmetry intensity on the width and the shape on predicted phase transformation surfaces and by a comparison with the symmetric case.     

Influence of material parameters and crystallography on the size effects describable by means of strain gradient plasticity

In the context of single-crystal strain gradient plasticity, we focus on the simple shear of a constrained strip in order to study the effects of the material parameters possibly involved in the modelling. The model consists of a deformation theory suggested and left undeveloped by Bardella [(2007). Some remarks on the strain gradient crystal plasticity modelling, with particular reference to the material length scales involved. Int. J. Plasticity 23, 296–322] in which, for each glide, three dissipative length scales are considered; they enter the model through the definition of an effective slip which brings into the isotropic hardening function the relevant plastic strain gradients, averaged by means of a p-norm. By means of the defect energy (i.e., a function of Nye's dislocation density tensor added to the free energy; see, e.g., Gurtin [2002. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 50, 5–32]), the model further involves an energetic material length scale. The application suggests that two dissipative length scales may be enough to qualitatively describe the size effect of metals at the microscale, and they are chosen in such a way that the higher-order state variables of the model be the dislocation densities. Moreover, we show that, depending on the crystallography, the size effect governed by the defect energy may be different from what expected (based on the findings of [Bardella, L., 2006. A deformation theory of strain gradient crystal plasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 54, 128–160] and [Gurtin et al. 2007. Gradient single-crystal plasticity with free energy dependent on dislocation densities. J. Mech. Phys. Solids 55, 1853–1878]), leading mostly to some strengthening. In order to investigate the model capability, we also exploit a Γ-convergence technique to find closed-form solutions in the “isotropic limit”. Finally, we analytically show that in the “perfect plasticity” case, should the dissipative length scales be set to zero, the presence of the sole energetic length scale may lead, as in standard plasticity, to non-uniqueness of solutions.     

Equilibrium Problems and Limit Analysis of Masonry Beams

We consider planar straight and curved masonry beams with the constitutive equation from Orlandi (Ph.D. thesis, 1999) and Zani (Eur. J. Mech. A, Solids 23:467–484, 2004). After stating some results about the solution to the boundary value problem, the limit analysis for this kind of bodies is outlined, based on energetic considerations (Lucchesi et al. in Q. Appl. Math. 68:713–746, 2010). The static and kinematic theorems of limit analysis, which usually are justified in a heuristic way (Heyman in The Masonry Arch, 1982; Kooharian in Proc. - Am. Concr. Inst. 89:317–328, 1953), are examined from this point of view. It is seen that the kinematic theorem does not always hold but can be proved under some hypotheses that are frequently met in applications.     

Existence and time-discretization for the finite-strain Souza–Auricchio constitutive model for shape-memory alloys

We prove the global existence of solutions for a shape-memory alloys constitutive model at finite strains. The model has been presented in Evangelista et al. (Int J Numer Methods Eng 81(6):761–785, 2010) and corresponds to a suitable finite-strain version of the celebrated Souza–Auricchio model for SMAs (Auricchio and Petrini in Int J Numer Methods Eng 55:1255–1284, 2002; Souza et al. in J Mech A Solids 17:789–806, 1998). We reformulate the model in purely variational fashion under the form of a rate-independent process. Existence of suitably weak (energetic) solutions to the model is obtained by passing to the limit within a constructive time-discretization procedure.     

Strong-contrast expansion correlation approximations for the effective elastic moduli of multiphase composites

Following the previous approach of Pham and Torquato (J Appl Phys 94:6591–6602, 2003) and Torquato (J Mech Phys Solids 45:1421–1448, 1997; Random heterogeneous media, Springer, Berlin, 2002), we derive the strong-contrast expansions for the effective elastic moduli K _e,G _e of d-dimensional multiphase composites. The series consists of a principal reference part and a fluctuation part (perturbation about a homogeneous reference or comparison material), which contains multi-point correlation functions that characterize the microstructure of the composite. We propose a three-point correlation approximation for the fluctuation part with an objective choice of the reference phase moduli, such that the fluctuation terms vanish. That results in the approximations for the effective elastic moduli of isotropic composites, which coincide with the well-known self-consistent and Maxwell approximations for two-phase composites having respective microstructures. Applications to some two-phase materials are given.     

On dislocation models of grain boundaries

Dislocation models of grain boundaries was suggested by Bragg (Proc Phys Soc 52:54–55, 1940) and Burgers (Proc Phys Soc 52:23–33, 1940). The first quantitative study of these models was given by Read and Shockley (Phys Rev 78(3):275–289, 1950). They obtained a formula for the dependence of the grain boundary energy on the misorientation of the neighboring grains, which became a cornerstone of the grain boundary theory. The Read–Shockley formula was based on a proposition that the grain boundary energy is the sum of energies of the two sets of dislocations that come from the two neighboring grains. This proposition was proved under an assumption on a quite special geometry of the slip planes. This paper aims to show that the assumption is not necessary and the proposition holds for arbitrary geometry of slip planes. Another goal of this paper is to provide all basic formulas of the theory: though the dislocation model of grain boundaries is considered in all treatises on dislocation theory, a complete analysis, including the relations for lattice rotations and displacements, has not been given. This analysis shows, in particular, that continuum theory does not yield the proper relations for the lattice misorientations, and these relations must be introduced by an independent ansatz.     

Full 3D correlation tensor computed from double field stereoscopic PIV in a high Reynolds number turbulent boundary layer

The turbulence structure near a wall is a very active subject of research and a key to the understanding and modeling of this flow. Many researchers have worked on this subject since the fifties Hama et al. (J Appl Phys 28:388–394, 1957). One way to study this organization consists of computing the spatial two-point correlations. Stanislas et al. (C R Acad Sci Paris 327(2b):55–61, 1999) and Kahler (Exp Fluids 36:114–130, 2004) showed that double spatial correlations can be computed from stereoscopic particle image velocimetry (SPIV) fields and can lead to a better understanding of the turbulent flow organization. The limitation is that the correlation is only computed in the PIV plane. The idea of the present paper is to propose a new method based on a specific stereoscopic PIV experiment that allows the computation of the full 3D spatial correlation tensor. The results obtained are validated by comparison with 2D computation from SPIV. They are in very good agreement with the results of Ganapthisubramani et al. (J Fluid Mech 524:57–80, 2005a).     

Existence of Global Strong Solutions in Critical Spaces for Barotropic Viscous Fluids

This paper is dedicated to the study of viscous compressible barotropic fluids in dimension N ≧ 2. We address the question of the global existence of strong solutions for initial data close to a constant state having critical Besov regularity. First, this article shows the recent results of Charve and Danchin (Arch Ration Mech Anal 198(1):233–271, 2010) and Chen et al. (Commun Pure Appl Math 63:1173–1224, 2010) with a new proof. Our result relies on a new a priori estimate for the velocity that we derive via the intermediary of the effective velocity, which allows us to cancel out the coupling between the density and the velocity as in Haspot (Well-posedness in critical spaces for barotropic viscous fluids, 2009). Second, we improve the results of Charve and Danchin (2010) and Chen et al. (2010) by adding as in Charve and Danchin (2010) some regularity on the initial data in low frequencies. In this case we obtain global strong solutions for a class of large initial data which rely on the results of Hoff (Arch Rational Mech Anal 139:303–354, 1997), Hoff (Commun Pure Appl Math 55(11):1365–1407, 2002), and Hoff (J Math Fluid Mech 7(3):315–338, 2005) and those of Charve and Danchin (2010) and Chen et al. (2010). We conclude by generalizing these results for general viscosity coefficients.     

The interchain pressure effect in shear rheology

Recently, the tube diameter relaxation time in the evolution equation of the molecular stress function (MSF) model (Wagner et al., J Rheol 49: 1317–1327, 2005) with the interchain pressure effect (Marrucci and Ianniruberto, Macromolecules 37:3934–3942, 2004) included was shown to be equal to three times the Rouse time in the limit of small chain stretch. From this result, an advanced version of the MSF model was proposed, allowing modeling of the transient and steady-state elongational viscosity data of monodisperse polystyrene melts without using any nonlinear parameter, i.e., solely based on the linear viscoelastic characterization of the melts (Wagner and Rolón-Garrido 2009a, b). In this work, the same approach is extended to model experimental data in shear flow. The shear viscosity of two polybutadiene solutions (Ravindranath and Wang, J Rheol 52(3):681–695, 2008), of four styrene-butadiene random copolymer melts (Boukany et al., J Rheol 53(3):617–629, 2009), and of four polyisoprene melts (Auhl et al., J Rheol 52(3):801–835, 2008) as well as the shear viscosity and the first and second normal stress differences of a polystyrene melt (Schweizer et al., J Rheol 48(6):1345–1363, 2004), are analyzed. The capability of the MSF model with the interchain pressure effect included in the evolution equation of the chain stretch to model shear rheology on the basis of linear viscoelastic data alone is confirmed.     

Well-posedness of a model of strain gradient plasticity for plastically irrotational materials

The initial boundary value problem corresponding to a model of strain gradient plasticity due to [Gurtin, M., Anand, L., 2005. A theory of strain gradient plasticity for isotropic, plastically irrotational materials. Part I: Small deformations. J. Mech. Phys. Solids 53, 1624–1649] is formulated as a variational inequality, and analysed. The formulation is a primal one, in that the unknown variables are the displacement, plastic strain, and the hardening parameter. The focus of the analysis is on those properties of the problem that would ensure existence of a unique solution. It is shown that this is the case when hardening takes place. A similar property does not hold for the case of softening. The model is therefore extended by adding to it terms involving the divergence of plastic strain. For this extended model the desired property of coercivity holds, albeit only on the boundary of the set of admissible functions.     

From Rate-Dependent to Rate-Independent Brittle Crack Propagation

On the base of many experimental results, e.g., Ravi-Chandar and Knauss (Int. J. Fract. 26:65–80, 1984), Sharon et al. (Phys. Rev. Lett. 76(12):2117–2120, 1996), Hauch and Marder (Int. J. Fract. 90:133–151, 1998), the object of our analysis is a rate-dependent model for the propagation of a crack in brittle materials. Restricting ourselves to the quasi-static framework, our goal is a mathematical study of the evolution equation in the geometries of the ‘Single Edge Notch Tension’ and of the ‘Compact Tension’. Besides existence and uniqueness, emphasis is placed on the regularity of the evolution making reference also to the ‘velocity gap’. The transition to the rate-independent model of Griffith is obtained by time rescaling, proving convergence of the rescaled evolutions and of their energies. Further, the discontinuities of the rate-independent evolution are characterized in terms of unstable points of the free energy. Results are illustrated by a couple of numerical examples in the above mentioned geometries.     

Long-Time Convergence of an Adaptive Biasing Force Method: The Bi-Channel Case

We present convergence results for an adaptive algorithm to compute free energies, namely the adaptive biasing force (ABF) method (Darve and Pohorille in J Chem Phys 115(20):9169–9183, 2001; Hénin and Chipot in J Chem Phys 121:2904, 2004). The free energy is the effective potential associated to a so-called reaction coordinate ξ(q), where q = (q ₁, … , q _3N ) is the position vector of an N-particle system. Computing free energy differences remains an important challenge in molecular dynamics due to the presence of metastable regions in the potential energy surface. The ABF method uses an on-the-fly estimate of the free energy to bias dynamics and overcome metastability. Using entropy arguments and logarithmic Sobolev inequalities, previous results have shown that the rate of convergence of the ABF method is limited by the metastable features of the canonical measures conditioned to being at fixed values of ξ (Lelièvre et al. in Nonlinearity 21(6):1155–1181, 2008). In this paper, we present an improvement on the existing results in the presence of such metastabilities, which is a generic case encountered in practice. More precisely, we study the so-called bi-channel case, where two channels along the reaction coordinate direction exist between an initial and final state, the channels being separated from each other by a region of very low probability. With hypotheses made on ‘channel-dependent’ conditional measures, we show on a bi-channel model, which we introduce, that the convergence of the ABF method is, in fact, not limited by metastabilities in directions orthogonal to ξ under two crucial assumptions: (i) exchange between the two channels is possible for some values of ξ and (ii) the free energy is a good bias in each channel. This theoretical result supports recent numerical experiments (Minoukadeh et al. in J Chem Theory Comput 6:1008–1017, 2010), where the efficiency of the ABF approach is demonstrated for such a multiple-channel situation.     

Statistically Steady Incompressible DNS to Validate a New Correlation for Turbulent Burning Velocity in Turbulent Premixed Combustion

Incompressible 3-D DNS is performed in non-decaying turbulence with single step chemistry to validate a new analytical expression for turbulent burning velocity. The proposed expression is given as a sum of laminar and turbulent contributions, the latter of which is given as a product of turbulent diffusivity in unburned gas and inverse scale of wrinkling at the leading edge. The bending behavior of U _T at higher u′ was successfully reproduced by the proposed expression. It is due to decrease in the inverse scale of wrinkling at the leading edge, which is related with an asymmetric profile of FSD with increasing u′. Good agreement is achieved between the analytical expression and the turbulent burning velocities from DNS throughout the wrinkled, corrugated and thin reaction zone regimes. Results show consistent behavior with most experimental correlations in literature including those by Bradley et al. (Philos Trans R Soc Lond A 338:359–387, 1992), Peters (J Fluid Mech 384:107–132, 1999) and Lipatnikov et al. (Progr Energ Combust Sci 28:1–74, 2002).     

A comparison of nonlocal continuum and discrete dislocation plasticity predictions

Discrete dislocation simulations of two boundary value problems are used as numerical experiments to explore the extent to which the nonlocal crystal plasticity theory of Gurtin (J. Mech. Phys. Solids 50 (2002) 5) can reproduce their predictions. In one problem simple shear of a constrained strip is analyzed, while the other problem concerns a two-dimensional model composite with elastic reinforcements in a crystalline matrix subject to macroscopic shear. In the constrained layer problem, boundary layers develop that give rise to size effects. In the composite problem, the discrete dislocation solutions exhibit composite hardening that depends on the reinforcement morphology, a size dependence of the overall stress-strain response for some morphologies, and a strong Bauschinger effect on unloading. In neither problem are the qualitative features of the discrete dislocation results represented by conventional continuum crystal plasticity. The nonlocal plasticity calculations here reproduce the behavior seen in the discrete dislocation simulations in remarkable detail.     

Evaluation of drag correction factor for spheres settling in associative polymers

Drag correction factors are calculated for the creeping motion of spheres descending in various associative polymers of different concentration with various sphere-container ratios and Weissenberg numbers. The simple-shear rheology and linear viscoelasticity of these polymeric fluids have been previously presented and modeled with the BMP (Bautista–Manero–Puig) equation of state (Mendoza-Fuentes et al., Phys Fluids 21:033104, 2009). The drag on the sphere is initially kept nearly constant for small Weissenberg numbers, We < 0.1. As the Weissenberg number increases, We < 0.1, a reduction in drag is found. Experimental results show the presence of a critical Weissenberg number at which a drag reduction occurs. The reduction in the drag correction factor is associated to the onset of extension-thinning, which coincides with the formation of a negative wake. No increase in the drag correction factor was observed, due to the simultaneous opposing effects of extension-thickening and shear-thinning viscosity. The shape of the drag correction factor curve may be predicted considering the extensional properties of the solutions, as suggested elsewhere (Chen and Rothstein, J Non-Newton Fluid Mech 116:205–215, 2004).