Related papers: Grain boundary energies and cohesive strength as a…
Coarse-graining or model reduction is a term describing a range of approaches used to extend the time-scale of molecular simulations by reducing the number of degrees of freedom. In the context of molecular simulation, standard…
We study a scalar lattice model for inter-grain forces in static, non-cohesive, granular materials, obtaining two primary results. (i) The applied stress as a function of overall strain shows a power law dependence with a nontrivial…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
We discuss the modelling of grain boundary dynamics within an amplitude equations description, which is derived from classical density functional theory or the phase field crystal model. The relation between the conditions for periodicity…
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
Grain boundaries with dangling bonds (DBGB) in graphene are studied by atomistic Monte Carlo and molecular dynamics simulations in combination with density functional (SIESTA) calculations. The most stable configurations are selected and…
Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…
We propose a variational phase-field model of fracture capable of accounting for arbitrary closed convex strength domains. Unlike traditional models based on Ambrosio and Tortorelli regularization, the phase-field variable does not affect…
With the increasing availability of experimental and computational data concerning the properties and distribution of grain boundaries in polycrystalline materials, there is a corresponding need to efficiently and systematically express…
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…
We study the effect of an externally imposed oscillatory shear on the motion of a grain boundary that separates differently oriented domains of the lamellar phase of a diblock copolymer. A direct numerical solution of the Swift-Hohenberg…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…
We report a first-principles density functional theory study on the role of grain boundary and dislocation loop in H blistering in W. At low temperature, the {\Sugma}3(111) tilt grain boundary, when combined with a vacancy of vanishing…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
In this work, we investigate the shape evolution of rotated, embedded, initially cylindrical grains (with [001] cylinder axis) in Ni under an applied synthetic driving force via molecular dynamics simulations and a continuum,…
Grain boundary character distributions (GBCD) are routinely measured from bulk microcrystalline samples by electron backscatter diffraction (EBSD) and serial sectioning can be used to reconstruct relative grain boundary energy distributions…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
Many materials processes and properties depend on the anisotropy of the energy of grain boundaries, i.e.~on the fact that this energy is a function of the five geometric degrees of freedom (DOF) of the interface. To access this parameter…
The stress-strain curve of two-dimensional frictional dispersed grains interacting with a harmonic potential without considering the dynamical slip under a finite strain is determined by using eigenvalue analysis of the Hessian matrix.…
We modify a theory of flow stress introduced in [arXiv:1803.08247[cond-mat.mtrl-sci]], [arXiv:1809.03628[cond-mat.mes-hall]], [arXiv:1908.09338[cond-mat.mtrl-sci]] for a class of polycrystalline materials with equilibrium and…