Related papers: Grain boundary energy models and boundary splittin…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Bounds are developed for the condition number of the linear finite element equations of an anisotropic diffusion problem with arbitrary meshes. They depend on three factors. The first, factor proportional to a power of the number of mesh…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
Energy efficiency has a significant influence on user experience of battery-driven devices such as smartphones and tablets. The goal of an energy model for source code is to lay a foundation for the application of energy-saving techniques…
A grain boundary which separates domains with different orientation along the c-axis is analyzed. The coupling of two parallel superconducting planes whose order parameters are rotated leads to interesting properties which are expected to…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
In materials that undergo martensitic phase transformation, macroscopic loading often leads to the creation and/or rearrangement of elastic domains. This paper considers an example {involving} a single-crystal slab made from two martensite…
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…
A continuum model for the phase separation and coarsening, observed in electrostatically driven granular media, is formulated in terms of a Ginzburg-Landau equation subject to conservation of the total number of grains. In the regime of…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
Most technologically useful materials spanning multiple length scales are polycrystalline. Polycrystalline microstructures are composed of a myriad of small crystals or grains with different lattice orientations which are separated by…
The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…
Grain boundary networks and their evolution are strongly influenced by triple junctions. The defect nature of these line defects significantly affects the properties of the network, but they have not been fully characterized to date. Here,…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
Are the cohesive laws of interfaces sufficient for modelling fracture in polycrystals using the cohesive zone model? We examine this question by comparing a fully atomistic simulation of a silicon polycrystal to a finite element simulation…
A systematic investigation is presented of grain boundaries and grain boundary networks in two dimensional flexible membranes with crystalline order. An isolated grain boundary undergoes a buckling transition at a critical value of the…
The geometric state of a flat boundary is frequently described using the so-called macroscopic parameters. They are a principal tool for dealing with interfaces at the continuous scale. The paper describes a new method for macroscopic…
An innovative image analysis technique is proposed to process real solar cell pictures, identify grains and grain boundaries in polycrystalline Silicon, and finally generate finite element meshes. Using a modified intrinsic cohesive zone…