Related papers: A molecular dynamics study of path-dependent grain…
We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transition is observed in a symmetric tilt GB in monolayer ices an involves the…
The problem of measuring nontrivial static correlations in deeply supercooled liquids made recently some progress thanks to the introduction of amorphous boundary conditions, in which a set of free particles is subject to the effect of a…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
In this paper, we develop a mean-field model for simulating the microstructure evolution of crystalline materials during static recrystallization. The model considers a population of individual cells (i.e. grains and subgrains) growing in a…
Using molecular dynamics calculations and the Voronoi tessellation, we study the evolution of the local structure of a soft-sphere glass versus temperature starting from the liquid phase at different quenching rates. This study is done for…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Dynamical structural defects exist naturally in a wide variety of solids. They fluctuate temporally, and hence can deteriorate the performance of many electronic devices. Thus far, the entities of such dynamic objects have been identified…
We study the motion of a grain boundary that separates two sets of mutually perpendicular rolls in Rayleigh-B\'enard convection above onset. The problem is treated either analytically from the corresponding amplitude equations, or…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
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…
We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in…
Grain boundaries play a critical role in applications of superconducting Nb$_3$Sn: in dc applications, grain boundaries preserve the material's inherently high critical current density by pinning flux, while in ac applications grain…
A bonded particle model is used to explore how variations in the material properties of brittle, isotropic solids affect critical behavior in fragmentation. To control material properties, a new model is proposed which includes breakable…
Many technologically useful materials are polycrystals composed of small monocrystalline grains that are separated by grain boundaries of crystallites with different lattice orientations. The energetics and connectivities of the grain…
A formula of grain growth rate, based on a nonlinear capillarity-driven relation, is derived to predict and interpret realistic growth processes in polycrystalline systems. The derived formula reveals how the growth and stagnation of grains…
We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…
We performed detailed ac susceptibility measurements on Pr$_{1-x}$Ag$_x$MnO$_3$ ($x$=0.15, 0.20) manganites and observed unusual and interesting features, which are associated with the domain walls and the effects of grain-boundaries on…