Computational Analysis Methods in Atomistic Modeling of Crystals

被引：464

作者：

Stukowski, Alexander ^{[1
]}

机构：

[1] Tech Univ Darmstadt, Inst Mat Wissensch, Fachgebiet Mat Modellierung, Darmstadt, Germany

来源：

JOM | 2014年 / 66卷 / 03期

关键词：

MECHANICAL RESPONSE; MOLECULAR-DYNAMICS; DEFORMATION;

D O I：

10.1007/s11837-013-0827-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This article discusses computational analysis methods typically used in atomistic modeling of crystalline materials and highlights recent developments that can provide better insights into processes at the atomic scale. Topics include the classification of local atomic structures, the transition from atomistics to mesoscale and continuum-scale descriptions, and the automated identification of dislocations in atomistic simulation data.

引用

页码：399 / 407

页数：9

共 44 条

[1] Applications of local crystal structure measures in experiment and simulation [J].