Grain boundary migration at finite temperature: an ab initio molecular dynamics study

被引：11

作者：

Watson, Stuart C. ^{[1
]}

Madden, Paul A. ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

PHYSCHEMCOMM | 1998年 / 1卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1039/a806053c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The process of migration of two types of symmetric grain boundaries at high temperatures in crystalline sodium has been studied with an efficient ab initio molecular dynamics method, which allowed the use of ca. 6700 atoms. Rapid migration of one boundary is achieved by a small amplitude collective shuffling of the atomic positions. The other boundary appears immobile on the simulation timescale, and reasons for this are discussed.

引用

页码：1 / 11

页数：11

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