A computational method to identify interstitial sites in complex materials

被引：23

作者：

Jiang, Chao ^{[1
]}

Maloy, S. A. ^{[1
]}

Srinivasan, S. G. ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA

来源：

SCRIPTA MATERIALIA | 2008年 / 58卷 / 09期

关键词：

interstitials; hydrogen storage; first-principle electron theory; point defects;

D O I：

10.1016/j.scriptamat.2007.12.021

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We propose a general computational method to replace the current practice of identifying interstitial sites through visual inspection and symmetry consideration. Our method employs a repulsive pair potential to model interatomic interactions between an interstitial atom and its neighboring host lattice atoms, and can be used to systematically determine interstices in materials with arbitrary symmetry and complexity. We demonstrate the usefulness of our method using alpha-uranium and cementite (Fe3C) as examples. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：739 / 742

页数：4

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