Mechanics of very fine-grained nanocrystalline materials with contributions from grain interior, GB zone, and grain-boundary sliding

In this paper, we formulated an atomically-equivalent continuum model to study the viscoplastic behavior of nanocrystalline materials with special reference to the low end of grain size that is typically examined by molecular dynamic (MD) simulations. Based on the morphology disclosed in MD simulations, a two-phase composite model is construed, in which three distinct inelastic deformation mechanisms disclosed from MD simulations are incorporated to build a general micromechanics-based homogenization scheme. These three mechanisms include the dislocation-related plastic flow inside the grain interior, the uncorrelated atomic motions inside the grain-boundary region (the GB zone), and the grain-boundary sliding at the interface between the grain and GB zone. The viscoplastic behavior of the grain interior is modeled by a grain-size dependent unified constitutive equation whereas the GB zone is modeled by a size-independent unified law. The GB sliding at the interface is represented by the Newtonian flow. The development of the rate-dependent, work-hardening homogenization scheme is based on a unified approach starting from elasticity to viscoelasticity through the correspondence principle, and then from viscoelasticity to viscoplasticity through replacement of the Maxwell viscosity of the constituent phases by their respective secant viscosity. The developed theory is then applied to examine the grain size- and strain rate-dependent behavior of nanocrystalline Cu over a wide range of grain size. Within the grain-size range from 5.21 to 3.28 nm, and the strain rate range from 2.5 × 10⁸ to 1.0 × 10⁹/s, the calculated results show significant grain-size softening as well as strain-rate hardening that are in quantitative accord with MD simulations [Schiotz, J., Vegge, T., Di Tolla, F.D., Jacobsen, K.W., 1999. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys. Rev. B 60, 11971–11983]. We have also applied the theory to investigate the flow stress, strain-rate sensitivity, and activation volume over the wider grain size range from 40 nm to as low as 2 nm under these high strain rate loading, and found that the flow stress initially displays a positive slope and then a negative one in the Hall–Petch plot, that the strain-rate sensitivity first increases and then decreases, and that the activation volume first decreases and then increases. This suggests that the maximum strain rate sensitivity and the lowest activation volume do not occur at the smallest grain size but, like the maximum yield strength (or hardness), they occur at a finite grain size. These calculated results also confirm the theoretical prediction of Rodriguez and Armstrong [Rodriguez, P., Armstrong, R.W., 2006. Strength and strain rate sensitivity for hcp and fcc nanopolycrystal metals. Bull. Mater. Sci. 29, 717–720] on the basis of grain boundary weakening and the report of Trelewicz and Schuh [Trelewicz, J.R., Schuh, C.A., 2007. The Hall–Petch breakdown in nanocrystalline metals: a crossover to glass-like deformation. Acta Mater. 55, 5948–5958] on the basis of hardness tests. In general the higher yield strength, higher strain rate sensitivity, and lower activation volume on the positive side of the Hall–Petch plot are associated with the improved yield strength of the grain interior, but the opposite trends displayed on the negative side of the plot are associated with the characteristics of the GB zone which is close to the amorphous state.     

Flow of linear molecules through a 4:1:4 contraction–expansion using non-equilibrium molecular dynamics: Extensional rheology and pressure drop

In this work, non-equilibrium molecular dynamics simulations are used to generate the flow of linear polymer chains (monomer-springs with FENE potential) and a Lennard–Jones fluid (Newtonian fluid) through a contraction–expansion (4:1:4) geometry. An external force field simulating a constant pressure gradient upstream the contraction region induces the flow, where the confining action of the walls is represented by a Lennard–Jones potential. The equations of motion are solved through a multiple-step integration algorithm coupled to a Nosé-Hoover dynamics [S. Nose, A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys. 81 (1984) 511–519], i.e., to simulate a thermostat, which maintains a constant temperature. In this investigation, we assume that the energy removed by the thermostat is related to the viscous dissipation along the contraction–expansion geometry. A non-linear increasing function between the pressure drop and the mean velocity along the contraction for the linear molecules is found, being an order of magnitude larger than that predicted for the Lennard–Jones fluid. The pressure drop of both systems (the linear molecules and Lennard–Jones fluid) is related to the dissipated energy at the contraction entry. The large deformation that the linear molecules experience and the evolution of the normal stress at the contraction entry follow a different trajectory in the relaxation process past the contraction, generating large hysteresis loops. The area enclosed by these cycles is related to the dissipated energy. Large shear stresses developed near the re-entrant corners as well as the vortex formation, dependent on the Deborah number, are also predicted at the exit of the contraction. To our knowledge, for the first time, the excessive pressure losses found in experimental contraction flows can be explained theoretically.     

Micromechanics predictions of the effective moduli of magnetoelectroelastic composite materials

In this paper, the self-consistent, generalized Mori–Tanaka and dilute micromechanics theories are extended to study the coupled magnetoelectroelastic composite materials. The heterogeneous inclusion problem of magnetoelectroelastic behavior is formulated in terms of five interaction tensors related to the Green's functions for an infinite three-dimensional transversely isotropic magnetoelectroelastic solid. These tensors are then used to predict the effective moduli of the magnetoelectroelastic solid based on the self-consistent, Mori–Tanaka and the dilute approaches. Numerical results are obtained for various types of inclusions. These results are employed to study the effects of the inclusion properties, such as moduli, volume fractions, shapes, etc., on the effective moduli of magnetoelectroelastic composites, in particular, the related magnetic properties. The results obtained using the self-consistent model, the generalized Mori–Tanaka's model and the dilute approach are compared with the existing experimental and theoretical results.     

An application of a damage constitutive model to concrete at high temperature and prediction of spalling

A characteristic feature of concrete under uniaxial compression is the development of cracks parallel to the loading direction. A damage constitutive model proposed by Ortiz [Ortiz, M., 1985. A constitutive theory for the inelastic behaviour of concrete. Mech. Mater. 4, 67–93] can predict the transverse tensile stress responsible for these cracks by considering the interaction between the aggregate and the mortar and the development of damage in the latter. When concrete is exposed to high temperature, as is the case during fire, the failure mode is thermal spalling. In order to improve the prediction of the stresses involved in this failure Ortiz’s model is extended to account for the effects of high temperature. Published experimental results for uniaxial and biaxial compression at high temperatures are used to calibrate the temperature dependence of some of the material properties. The transient creep strain is accounted for by modifying the constrained thermal strain. The stress analysis is coupled with hygro-thermal analysis of heat, mass transfer and pore pressure build-up. The effect of pore pressure on the damage evolution is modeled by applying a body force in the stress analysis module proportional to the pressure gradient. A numerical example of concrete under fire is solved and the computed results are discussed. Spalling is predicted when the damage variable reaches its maximum value of unity. The predicted depth and time of spalling for a range of variation of permeability and initial liquid water content are presented. They are in good agreement with published experimental results.     

Macroscopic yield criteria for plastic anisotropic materials containing spheroidal voids

The combined effects of void shape and matrix anisotropy on the macroscopic response of ductile porous solids is investigated. The Gologanu–Leblond–Devaux’s (GLD) analysis of an rigid-ideal plastic (von Mises) spheroidal volume containing a confocal spheroidal cavity loaded axisymmetrically is extended to the case when the matrix is anisotropic (obeying Hill’s [Hill, R., 1948. A theory of yielding and plastic flow of anisotropic solids. Proc. Roy. Soc. London A 193, 281–297] anisotropic yield criterion) and the representative volume element is subjected to arbitrary deformation. To derive the overall anisotropic yield criterion, a limit analysis approach is used. Conditions of homogeneous boundary strain rate are imposed on every ellipsoidal confocal with the cavity. A two-field trial velocity satisfying these boundary conditions are considered. It is shown that for cylindrical and spherical void geometries, the proposed criterion reduces to existing anisotropic Gurson-like yield criteria. Furthermore, it is shown that for the case when the matrix is considered isotropic, the new results provide a rigorous generalization to the GLD model. Finally, the accuracy of the proposed approximate yield criterion for plastic anisotropic media containing non-spherical voids is assessed through comparison with numerical results.     

Stability of nonplane-parallel three-dimensional jet flows

The problem of the stability of nonplane-parallel flows is one of the most difficult and least studied problems in the theory of hydrodynamic stability [1]. In contrast to the Heisenberg approximation [1], the basic state whose stability is investigated depends on several variables, and the stability problem reduces to the solution of an eigenvalue problem for partial differential equations in which the coefficients depend on several variables [2–7]. In the case of a periodic dependence of these coefficients on the time [2] or the spatial coordinates [3, 4], the analog of Floquet theory for the partial differential equations is constructed. With rare exceptions, the case of a nonperiodic dependence has usually been considered under the assumption of weak nonplane-parallelism, i.e., a fairly small deviation from the plane-parallel case has been assumed and the corresponding asymptotic expansions in the linear [6] and nonlinear [7] stability analyses considered. The present paper considers the case of an arbitrary dependence of the velocity profile of the basic flow on two spatial variables. The deviation from the plane-parallel case is not assumed to be small, and the corresponding eigenvalue problem for the partial differential equations is solved by means of the direct methods of [5], which were introduced for the first time and justified in the theory of hydrodynamic stability by Petrov [8].Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 3, pp. 21–28, May–June, 1987.     

Boundary conditions of gas dynamic slip on a rough surface

The phenomenon of gas dynamic slip associated with the flow of a monatomic, slightly rarefied gas over a rough surface is investigated. It is assumed that the characteristic dimensions of the roughness are comparable with the molecular mean free path. It is shown that if there is anisotropy of the surface shape the relation between the slip velocity and the friction stress vector becomes tensorial. In this case for almost any orientation of the gas dynamic flow the so-called cross slip effect is observed. The symmetry of the slip coefficient matrix is proved for fairly general assumptions concerning the type of roughness, the law of reflection of molecules from the surface, and the law of intermolecular interaction. The components of the slip coefficient matrix are calculated by a variational method for a corrugated model of the roughness.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 1, pp. 180–184, January–February, 1987.     

Mutual effect of long waves and turbulence on the surface of a liquid

The interaction of a long coherent wave with the turbulence on the surface of a liquid is investigated within the framework of the theory of weak turbulence. A closed system of equations is obtained which consists of the dynamic equation for the coherent wave and equations of kinetic type describing the turbulent subsystem. It is shown that because of the interaction with the turbulent subsystem, coherent waves with wave vectors identical in magnitude but opposite in direction are coupled. The additional attenuation of the coherent wave because of the interaction is estimated; this attenuation may be considerably greater than that caused by molecular viscosity. A change in the spectrum of height correlators of the liquid surface is seen in the presence of a coherent wave.Translated from Zhurnal Prikladnoi Mekhaniki i Tekhnicheskoi Fiziki, No. 1, pp. 100–109, January–February, 1973.     

Stochastic modeling of tire–snow interaction using a polynomial chaos approach

Developing accurate models to simulate the interaction between pneumatic tires and unprepared terrain is a demanding task. Such tire–terrain contact models are often used to analyze the mobility of a wheeled vehicle on a given type of soil, or to predict the vehicle performance under specified operational conditions (as related to the vehicle and tires, as well as to the running support). Due to the complex nature of the interaction between a tire and off-road environment, one usually needs to make simplifying assumptions when modeling such an interaction. It is often assumed that the tire–terrain interaction can be captured using a deterministic approach, which means that one assumes fixed values for several vehicle or tire parameters, and expects exact responses from the system. While this is rarely the case in real life, it is nevertheless a necessary step in the modeling process of a deterministic framework. In reality, the external excitations affecting the system, as well as the values of the vehicle and terrain parameters, do not have fixed values, but vary in time or space. Thus, although a deterministic model may capture the response of the system given one set of deterministic values for the system parameters, inputs, etc., this is in fact only one possible realization of the multitude of responses that could occur in reality. The goal of our study is to develop a mathematically sound methodology to improve the prediction of the tire–snow interaction by considering the variability of snow depth and snow density, which will lead to a significantly better understanding and a more realistic representation of tire–snow interaction. We constructed stochastic snow models using a polynomial chaos approach developed at Virginia Tech, to account for the variability of snow depth and of snow density. The stochastic tire–snow models developed are based on the extension of two representative deterministic tire–snow interaction models developed at the University of Alaska, including the pressure–stress deterministic model and the hybrid (on-road extended for off-road) deterministic model. Case studies of a select combination of uncertainties were conducted to quantify the uncertainties of the interfacial forces, sinkage, entry angle, and the friction ellipses as a function of wheel load, longitudinal slip, and slip angle. The simulation results of the stochastic pressure–stress model and the stochastic hybrid model are compared and analyzed to identify the most convenient tire design stage for which they are more suitable. The computational efficiency of the two models is also discussed.     

Mathematical construction of a Reissner–Mindlin plate theory for composite laminates

A Reissner–Mindlin theory for composite laminates without invoking ad hoc kinematic assumptions is constructed using the variational-asymptotic method. Instead of assuming a priori the distribution of three-dimensional displacements in terms of two-dimensional plate displacements as what is usually done in typical plate theories, an exact intrinsic formulation has been achieved by introducing unknown three-dimensional warping functions. Then the variational-asymptotic method is applied to systematically decouple the original three-dimensional problem into a one-dimensional through-the-thickness analysis and a two-dimensional plate analysis. The resulting theory is an equivalent single-layer Reissner–Mindlin theory with an excellent accuracy comparable to that of higher-order, layer-wise theories. The present work is extended from the previous theory developed by the writer and his co-workers with several sizable contributions: (a) six more constants (33 in total) are introduced to allow maximum freedom to transform the asymptotically correct energy into a Reissner–Mindlin model; (b) the semi-definite programming technique is used to seek the optimum Reissner–Mindlin model. Furthermore, it is proved the first time that the recovered three-dimensional quantities exactly satisfy the continuity conditions on the interface between different layers and traction boundary conditions on the bottom and top surfaces. It is also shown that two of the equilibrium equations of three-dimensional elasticity can be satisfied asymptotically, and the third one can be satisfied approximately so that the difference between the Reissner–Mindlin model and the second-order asymptotical model can be minimized. Numerical examples are presented to compare with the exact solution as well as the classical lamination theory and the first-order shear-deformation theory, demonstrating that the present theory has an excellent agreement with the exact solution.     

Brownian dynamics simulations of star-branched polymers in dilute solutions in extensional flow

Using Brownian dynamics (BD) simulations of FENE bead-spring models, the dynamics of star-branched polymers in dilute solutions under extensional flow have been investigated. Studies on star polymers in transient extensional flow reveal that the initial transient stress response at low strains is governed by both the number of arms and the shortest arm. On the other hand, the steady-state behavior of star polymers in elongational flow is limited by the maximum effective “contour” length of the molecules. The distribution of arm extension and birefringence of the star-branched molecule are broader and the mean is shifted to lower values, when compared to equivalent linear systems. As a result, the degree of arm extension at steady-state decreases as the number of arms in the star increases. Both an analysis of individual ensembles in Brownian dynamics simulations and a study of a simple force balance indicate that the constraint imposed on the star arms by the central branch point and contributions from “asymmetric” arm arrangements give rise to overall less extended and oriented star-branched molecules with broader arm extension and birefringence distributions. The results obtained from stress-conformation hysteresis simulation indicate that less-stretched arms exhibit more retarded relaxation, as the number of arms increases in star-branched molecules. The effect of excluded volume (EV) interactions, incorporated through the Lennard–Jones potential, on the dynamics of star polymers in extensional flow appears unimportant.     

Comparative Analysis of the Dynamic Responses of Transiently Loaded Sandwich Shells Predicted by Various Applied Theories

The stress–strain state of sandwich shells of revolution under nonstationary loads is analyzed numerically by the Timoshenko and Kirchhoff–Love theories that treat the stack of layers as a whole and by a theory that deals with each layer individually. In a particular case, the results are compared with known analytical solutions and experimental data     

Systems of Coupled Piecewise-Linear Maps with Central Element: Stability of a Synchronized State

We investigate the stability of a synchronized state in systems of coupled one-dimensional piecewise-linear maps that, by construction, contain a central element, i.e., an element that interacts with every other (peripheral) element of the system. Two types of systems are considered, namely, systems with and without interaction between peripheral elements. We establish conditions for the strong and weak stability of a synchronized state in systems considered.__________Translated from Neliniini Kolyvannya, Vol. 8, No. 1, pp. 46–60, January–March, 2005.     

Percolation model of equilibrium three-phase flow through porous media

Percolation models of one-phase and two-phase flow through porous media are extended to the three-phase case. The characteristic regions of realization of one-phase, two-phase and three-phase flow are determined, Relative phase permeability calculations are presented for a model capillary radial density function. The theory is compared with the available experimental data.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 1, pp. 109–114, January–February, 1989.     

Propagation of a shear crack in a randomly heterogeneous body

Propagation of a crack in a randomly heterogeneous body exposed to longitudinal shear is considered (in a Born approximation). It is proved that the stress means at the crack tip have singularities on the order of (r)^–1/2. The effective coefficient of stress intensity is introduced. It is known that the propagation of a crack in a homogeneous body is of a local nature, i.e., energy consumption in the growth of the crack is completely determined by the coefficient of stress intensity, which is a local characteristic. The equivalence of the force and energy approaches is mathematically expressed by the Irwin equation [1]. An analog of the Irwin equation is obtained for the case of a randomly heterogeneous body.Translated from Zhurnal Prikladnoi Mekhaniki i Tekhnicheskoi Fiziki, No. 1, pp. 145–148, January–February, 1976.     

An improved algorithm for simulating three-dimensional, viscoelastic turbulence

We present a new finite-difference formulation to update the conformation tensor in dumbbell models (e.g., Oldroyd-B, FENE-P, Giesekus) that guarantees positive eigenvalues of the tensor (i.e., the tensor remains positive definite) and prevents over-extension for finite-extensible models. The formulation is a generalization of the second-order, central difference scheme developed by Kurganov and Tadmor [A. Kurganov, E. Tadmor, New high-resolution central schemes for nonlinear conservation laws and convection–diffusion equations, J. Comput. Phys. 160 (2000) 241–282] that guarantees a scalar field remains everywhere positive. We have extended the algorithm to guarantee a tensor field remains everywhere positive definite following an update. Extensive testing of the algorithm shows that the volume average of the conformation tensor is conserved. Furthermore, volume averages of the conformation tensor in homogeneous turbulent shear flow made over the Eulerian grid are in quantitative agreement with Lagrangian averages made over fluid particles moving throughout the domain, highlighting the accuracy of the treatment of the convective terms.     

Model Boltzmann equation for gas mixtures: Construction and numerical comparison

A new model for the nonlinear Boltzmann equation for gas mixtures is constructed by the method employed in the derivation of the McCormack model in the linearized kinetic theory [F.J. McCormack, Phys. Fluids 16 (1973) 2095]. Then it is compared numerically with other existing models proposed in [P. Andries, K. Aoki, B. Perthame, J. Stat. Phys. 106 (2002) 993] and in [L.H. Holway Jr., Phys. Fluids 9 (1966) 1658] (the so-called ES-BGK model) as well as with the original Boltzmann equation. The new model is not restricted to the Maxwell molecule, can fit to general molecular models, and reproduces well solutions of the Boltzmann equation at least in the case of weak nonequilibrium. The numerical comparison is performed in the case of a binary gas mixture consisted of the hard-sphere or pseudo Maxwell molecules, after parameters concerning the molecular interaction are adjusted appropriately.     

A micromechanical explanation of the mean stress effect in high cycle fatigue

A micro–macro approach of multiaxial fatigue in unlimited endurance is presented in this study, as an extension of a previous model recently proposed by the authors [Monchiet, V., Charkaluk, E., Kondo, D., 2006. A plasticity–damage based micromechanical modelling in high cycle fatigue. C.R. Mécanique 334 (2), 129–136]. It allows to take into account coupling between polycrystalline plasticity and damage mechanisms which occur at the scale of persistent slip bands (PSB) during cyclic deformation. The plasticity–damage coupled model is obtained by adapting the Gurson [Gurson, A.L., 1977. Continuum theory of ductile rupture by void nucleation and growth: part I – yield criteria and flow rules for porous ductile media. J. Eng. Mater. Technol. 99, 2–15] limit analysis to polycrystalline materials to take into account microvoids growth along PSBs. The macroscopic fatigue criterion corresponds to microcracks nucleation at the PSB–matrix interface. It is shown that this criterion accounts for the effect of the mean stress and of the hydrostatic pressure in high cycle fatigue. Such features of HCF are related to the damage micro-mechanisms. Finally, some illustrations concerning the particular case of cyclic affine loadings are presented and comparisons of the predictions of the fatigue criterion with experimental data show the relevance of this new approach.