Automated analysis of twins in hexagonal close-packed metals using molecular dynamics

被引：30
|
作者：
Barrett, C. D. [1 ,2 ]
Tschopp, M. A. [1 ]
El Kadiri, H. [1 ,2 ]
机构：
[1] Mississippi State Univ, Ctr Adv Vehicular Syst, Starkville, MS 39762 USA
[2] Mississippi State Univ, Dept Mech Engn, Starkville, MS 39762 USA
来源：
SCRIPTA MATERIALIA | 2012年 / 66卷 / 09期
关键词：
Grain boundary; Hexagonal close-packed; Molecular dynamics; Twinning; DISLOCATION NUCLEATION; ATOMISTIC SIMULATIONS;
D O I：
10.1016/j.scriptamat.2012.01.034
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Motivated by a need to characterize twinning and slip-twin interactions in hexagonal close-packed metals, we have developed a novel method that facilitates analyses of twin activities in molecular dynamics simulations. The basal plane vector method described herein calculates the basal plane orientation for each atom based on bond angles and first nearest neighbors to accurately identify crystallographic orientations. This method is able to unambiguously identify twin embryos and twin variants, calculate twin volume fractions and analyze grain evolution. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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页码：666 / 669
页数：4
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