Multiscale modeling of the plasticity in an aluminum single crystal

This paper describes a numerical, hierarchical multiscale modeling methodology involving two distinct bridges over three different length scales that predicts the work hardening of face centered cubic crystals in the absence of physical experiments. This methodology builds a clear bridging approach connecting nano-, micro- and meso-scales. In this methodology, molecular dynamics simulations (nanoscale) are performed to generate mobilities for dislocations. A discrete dislocations numerical tool (microscale) then uses the mobility data obtained from the molecular dynamics simulations to determine the work hardening. The second bridge occurs as the material parameters in a slip system hardening law employed in crystal plasticity models (mesoscale) are determined by the dislocation dynamics simulation results. The material parameters are computed using a correlation procedure based on both the functional form of the hardening law and the internal elastic stress/plastic shear strain fields computed from discrete dislocations. This multiscale bridging methodology was validated by using a crystal plasticity model to predict the mechanical response of an aluminum single crystal deformed under uniaxial compressive loading along the [4 2 1] direction. The computed strain-stress response agrees well with the experimental data.     

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.     

Multi-scale plasticity modeling: Coupled discrete dislocation and continuum crystal plasticity

A hierarchical multi-scale model that couples a region of material described by discrete dislocation plasticity to a surrounding region described by conventional crystal plasticity is presented. The coupled model is aimed at capturing non-classical plasticity effects such as the long-range stresses associated with a density of geometrically necessary dislocations and source limited plasticity, while also accounting for plastic flow and the associated energy dissipation at much larger scales where such non-classical effects are absent. The key to the model is the treatment of the interface between the discrete and continuum regions, where continuity of tractions and displacements is maintained in an average sense and the flow of net Burgers vector is managed via “passing” of discrete dislocations. The formulation is used to analyze two plane strain problems: (i) tension of a block and (ii) crack growth under mode I loading with various sizes of the discrete dislocation plasticity region surrounding the crack tip. The computed crack growth resistance curves are nearly independent of the size of the discrete dislocation plasticity region for region sizes ranging from to . The multi-scale model can reduce the computational time for the mode I crack analysis by a factor of 14 with little or no loss of fidelity in the crack growth predictions.     

Buckling-induced dislocation emission in thin films on substrates

Atomistic simulations of the evolution of a strained thin film on a substrate has been reported and the formation of dislocations has been observed in the film/substrate interface after the film has buckled. In the framework of the linear elasticity theory, an analytical model has been developed to explain the buckle effect on the formation of the dislocations. A stability diagram with respect to the buckling and dislocation emission phenomena is finally presented for the film as a function of the uniaxial strain and the Burgers vector.     

Size effects and dislocation patterning in two-dimensional bending

We perform atomistic Monte Carlo simulations of bending a Lennard-Jones single crystal in two dimensions. Dislocations nucleate only at the free surface as there are no sources in the interior of the sample. When dislocations reach sufficient density, they spontaneously coalesce to nucleate grain boundaries, and the resulting microstructure depends strongly on the initial crystal orientation of the sample. In initial yield, we find a reverse size effect, in which larger samples show a higher scaled bending moment than smaller samples for a given strain and strain rate. This effect is associated with source-limited plasticity and high strain rate relative to dislocation mobility, and the size effect in initial yield disappears when we scale the data to account for strain rate effects. Once dislocations coalesce to form grain boundaries, the size effect reverses and we find that smaller crystals support a higher scaled bending moment than larger crystals. This finding is in qualitative agreement with experimental results. Finally, we observe an instability at the compressed crystal surface that suggests a novel mechanism for the formation of a hillock structure. The hillock is formed when a high angle grain boundary, after absorbing additional dislocations, becomes unstable and folds to form a new crystal grain that protrudes from the free surface.     

A discrete mechanics approach to dislocation dynamics in BCC crystals

A discrete mechanics approach to modeling the dynamics of dislocations in BCC single crystals is presented. Ideas are borrowed from discrete differential calculus and algebraic topology and suitably adapted to crystal lattices. In particular, the extension of a crystal lattice to a CW complex allows for convenient manipulation of forms and fields defined over the crystal. Dislocations are treated within the theory as energy-minimizing structures that lead to locally lattice-invariant but globally incompatible eigendeformations. The discrete nature of the theory eliminates the need for regularization of the core singularity and inherently allows for dislocation reactions and complicated topological transitions. The quantization of slip to integer multiples of the Burgers’ vector leads to a large integer optimization problem. A novel approach to solving this NP-hard problem based on considerations of metastability is proposed. A numerical example that applies the method to study the emanation of dislocation loops from a point source of dilatation in a large BCC crystal is presented. The structure and energetics of BCC screw dislocation cores, as obtained via the present formulation, are also considered and shown to be in good agreement with available atomistic studies. The method thus provides a realistic avenue for mesoscale simulations of dislocation based crystal plasticity with fully atomistic resolution.     

Multiscale micromechanical modeling of the constitutive response of carbon nanotube-reinforced structural adhesives

Appropriate formulations are developed to allow for the atomistic-based continuum modeling of nano-reinforced structural adhesives on the basis of a nanoscale representative volume element that accounts for the nonlinear behavior of its constituents; namely, the reinforcing carbon nanotube, the surrounding adhesive and their interface. The newly developed representative volume element is then used with analytical and computational micromechanical modeling techniques to investigate the homogeneous dispersion of the reinforcing element into the adhesive upon both the linear and nonlinear properties. Unlike our earlier work where the focus was on developing linear micromechanical models for the effective elastic properties of nanocomposites, the present approach extends these models by describing the development of a nonlinear hybrid Monte Carlo Finite Element model that allows for the prediction of the full constitutive response of the bulk composite under large deformations. The results indicate a substantial improvement in both the Young’s modulus and tensile strength of the nano-reinforced adhesives for the range of CNT concentrations considered.     

Multiscale mechanics of macromolecular materials with unfolding domains

We propose a general multiscale approach for the mechanical behavior of three-dimensional networks of macromolecules undergoing strain-induced unfolding. Starting from a (statistically based) energetic analysis of the macromolecule unfolding strategy, we obtain a three-dimensional continuum model with variable natural configuration and an energy function analytically deduced from the microscale material parameters. The comparison with the experiments shows the ability of the model to describe the complex behavior, with residual stretches and unfolding effects, observed in different biological materials.     

多尺度嵌入式离散裂缝模型模拟方法

天然裂缝性油藏和人工压裂油藏内裂缝形态多样,分布复杂,传统的离散裂缝模型将裂缝作为基岩网格的边界,采用非结构化网格进行网格划分,其划分过程复杂,计算量大。嵌入式离散裂缝模型划分网格时不需要考虑油藏内的裂缝形态,只需对基岩系统进行简单的网格剖分,可以大大降低网格划分的复杂度,从而提高计算效率。然而,在油藏级别的数值模拟和人工压裂裂缝下的产能分析中,仍然存在计算量巨大、模拟时间过长的问题。本文提出嵌入式离散裂缝模型的多尺度数值计算格式,使用多尺度模拟有限差分法研究嵌入式离散裂缝模型渗流问题。通过在粗网格上求解局部流动问题计算多尺度基函数,多尺度基函数可以捕捉裂缝与基岩间的相互关系,反映单元内的非均质性,因此该方法既有传统尺度升级法的计算效率,又可以保证计算精度,数值结果表明这是一种有效的裂缝性油藏数值模拟方法。     

Thin film delamination: A discrete dislocation analysis

Interface delamination during indentation of micron-scale ceramic coatings on metal substrates is modeled using discrete dislocation (DD) plasticity to elucidate the relationships between delamination, substrate plasticity, interface adhesion, elastic mismatch, and film thickness. In the DD method, plasticity in the metal substrate occurs directly via the motion of dislocations, which are governed by a set of physically based constitutive rules for nucleation, motion and annihilation. A cohesive law with peak stress characterizes the traction-separation response of the metal/ceramic interface. The indenter is a rigid flat punch and plane strain deformation is assumed. A continuum plasticity model of the same problem is studied for comparison. For low interface strengths (e.g. ), DD and continuum plasticity results are quantitatively similar, with delamination being nearly independent of interface strength, and easier for thinner, lower-modulus films. For higher interface strengths (), continuum plasticity predicts no delamination up to very high loads while the DD model shows a smooth increase in the critical indentation force for delamination with increasing interface strength. Tensile delamination in the DD model is driven by the accumulation of dislocations, and their associated high stresses, at the interface upon unloading. The DD model is thus capable of predicting the nucleation of cracks, and its dependence on material parameters, in realms of realistic constitutive behavior and/or small length scales where conventional continuum plasticity fails.     

Atomistic simulations of elastic deformation and dislocation nucleation during nanoindentation

Nanoindentation experiments have shown that microstructural inhomogeneities across the surface of gold thin films lead to position-dependent nanoindentation behavior [Phys. Rev. B (2002), to be submitted]. The rationale for such behavior was based on the availability of dislocation sources at the grain boundary for initiating plasticity. In order to verify or refute this theory, a computational approach has been pursued. Here, a simulation study of the initial stages of indentation using the embedded atom method (EAM) is presented. First, the principles of the EAM are given, and a comparison is made between atomistic simulations and continuum models for elastic deformation. Then, the mechanism of dislocation nucleation in single crystalline gold is analyzed, and the effects of elastic anisotropy are considered. Finally, a systematic study of the indentation response in the proximity of a high angle, high sigma (low symmetry) grain boundary is presented; indentation behavior is simulated for varying indenter positions relative to the boundary. The results indicate that high angle grain boundaries are a ready source of dislocations in indentation-induced deformation.     

Multiscale dislocation dynamics analyses of laser shock peening in silicon single crystals

Although laser shock peening (LSP) has been applied in metals for property enhancement for a long time, its application on brittle materials has not been investigated so far. The present work is the first computational attempt to show that strong dislocation activity can be generated in silicon crystal by a modified LSP process. Multiscale dislocation dynamics plasticity (MDDP) simulations are conducted to predict the dislocation structure and stress/strain distribution in silicon crystal during LSP. In the modified LSP process, dislocation mobility of silicon and shock pressure is sufficiently high to generate and transport dislocation. The relationships between dislocation activities, the laser processing conditions and ablative coating material are systematically investigated. It is found that dislocation density, dislocation multiplication rate, and dislocation microstructure strongly depend on LSP processing conditions. This LSP process can also be applied in other brittle materials.     

Multiscale modeling of crack initiation and propagation at the nanoscale

Fracture occurs on multiple interacting length scales; atoms separate on the atomic scale while plasticity develops on the microscale. A dynamic multiscale approach (CADD: coupled atomistics and discrete dislocations) is employed to investigate an edge-cracked specimen of single-crystal nickel, Ni, (brittle failure) and aluminum, Al, (ductile failure) subjected to mode-I loading. The dynamic model couples continuum finite elements to a fully atomistic region, with key advantages such as the ability to accommodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. An ad hoc computational technique is also applied to dissipate localized waves formed during crack advance in the atomistic zone, whereby an embedded damping zone at the atomistic/continuum interface effectively eliminates the spurious reflection of high-frequency phonons, while allowing low-frequency phonons to pass into the continuum region.The simulations accurately capture the essential physics of the crack propagation in a Ni specimen at different temperatures, including the formation of nano-voids and the sudden acceleration of the crack tip to a velocity close to the material Rayleigh wave speed. The nanoscale brittle fracture happens through the crack growth in the form of nano-void nucleation, growth and coalescence ahead of the crack tip, and as such resembles fracture at the microscale. When the crack tip behaves in a ductile manner, the crack does not advance rapidly after the pre-opening process but is blunted by dislocation generation from its tip. The effect of temperature on crack speed is found to be perceptible in both ductile and brittle specimens.     

Multiscale coupling of molecular dynamics and peridynamics

We propose a multiscale computational model to couple molecular dynamics and peridynamics. The multiscale coupling model is based on a previously developed multiscale micromorphic molecular dynamics (MMMD) theory, which has three dynamics equations at three different scales, namely, microscale, mesoscale, and macroscale. In the proposed multiscale coupling approach, we divide the simulation domain into atomistic region and macroscale region. Molecular dynamics is used to simulate atom motions in atomistic region, and peridynamics is used to simulate macroscale material point motions in macroscale region, and both methods are nonlocal particle methods. A transition zone is introduced as a messenger to pass the information between the two regions or scales. We employ the “supercell” developed in the MMMD theory as the transition element, which is named as the adaptive multiscale element due to its ability of passing information from different scales, because the adaptive multiscale element can realize both top-down and bottom-up communications. We introduce the Cauchy–Born rule based stress evaluation into state-based peridynamics formulation to formulate atomistic-enriched constitutive relations. To mitigate the issue of wave reflection on the interface, a filter is constructed by switching on and off the MMMD dynamic equations at different scales. Benchmark tests of one-dimensional (1-D) and two-dimensional (2-D) wave propagations from atomistic region to macro region are presented. The mechanical wave can transit through the interface smoothly without spurious wave deflections, and the filtering process is proven to be efficient.     

Multiscale modeling of fracture of MgO: Sensitivity of interatomic potentials

Three different interatomic potentials, namely, B-G I Model, B-G II Model and L-C Model, are used in multiscale modeling and simulation of a center-cracked specimen made of magnesia subjected to monotonically increasing loading. The specimen is decomposed into a far field, a near field and a crack-tip region. The analytical solution in the far field from linear elastic fracture mechanics (LEFM) is utilized. The solution of the near field is based on a multiscale field theory. In the crack-tip region, molecular dynamics (MD) simulation is employed. These methodologies are integrated to simulate mixed mode fracture of magnesia (MgO). Three different interatomic potentials are examined and the interatomic potential and interatomic force between Mg-Mg, Mg-O and O-O are shown. The numerical results of crack propagation demonstrate that (1) crack closure is witnessed in B-G I Model but not in B-G II Model and L-C Model, (2) B-G II Model and L-C Model diverge in the early stage. The cause of instability and the remedy are also discussed.