Related papers: Modeling Grain Boundaries using a Phase Field Tech…
A new formulation of the Phase Field Crystal model is presented that is consistent with the necessary microscopic independence between the phase field, reflecting the broken symmetry of the phase, and both mass density and elastic…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
We apply self consistent field theory to twist grain boundaries of block copolymer melts. The distribution of monomers throughout the grain boundary is obtained as well as the grain boundary free energy per unit area as a function of twist…
In this paper, we present a continuum model to compute the energy of low angle grain boundaries for any given degrees of freedom (arbitrary rotation axis, rotation angle and boundary plane orientation) based on a continuum dislocation…
Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive-zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
We study the coupled surface and grain boundary motion in a bicrystal in the context of the "quarter loop" geometry. Two types of physics motions are involved in this model: motion by mean curvature and motion by surface diffusion. The goal…
In established theories of grain coarsening, grains disappear either by shrinking or by rotating as a rigid object to coalesce with an adjacent grain. Here we report a third mechanism for grain coarsening, in which a grain splits apart into…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Abnormal grain growth in the presence of second phase particles is investigated with the help of a two-dimensional Monte Carlo simulation. An aggregate of equiaxed grains is considered with constant grain boundary energy and mobility. The…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
We study the motion of a grain boundary separating two otherwise stationary domains of hexagonal symmetry. Starting from an order parameter equation appropriate for hexagonal patterns, a multiple scale analysis leads to an analytical…
We study charge and spin transport along grain boundaries in single layer graphene in the presence of a quantizing magnetic field. Transport states in a grain boundary are produced by hybridization of Landau zero modes with interfacial…
The success of grain boundary (GB) plane orientation fundamental zone (FZ) has connected GB structures across multiple crystallographic characters with their properties in a unique insight, but quantitative understandings of the…
We study numerically and analytically the coarsening of stripe phases in two spatial dimensions, and show that transient configurations do not achieve long ranged orientational order but rather evolve into glassy configurations with very…
The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene. Here we present a comprehensive theoretical and numerical study of the entire space of symmetric and asymmetric…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…