期刊
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
卷 21, 期 5, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0965-0393/21/5/055017
关键词
-
资金
- Dutch Technology Foundation STW [P10109]
Generation of realistic grain boundaries (GBs) in bicrystals for atomistic simulations requires a search in a multidimensional space for a configuration with the atoms at the GB organized in such a way that the energy of the whole system is minimized. This paper presents a genetic algorithm that allows one to find low-energy GB configurations by optimizing three main criteria: the local arrangement of the atoms, the relative translation between the two grains that compose the GB and an overall expansion/contraction of the system. It is designed to make a wider and more effective search through the energy landscape compared with other traditional methods, giving access to more configurations and increasing the possibility of finding the global minimum in energy.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据