A modified embedded atom method interatomic potential for alloy SiGe

被引：4
|
作者：
Grochola, Gregory [1 ]
Russo, Salvy P. [1 ]
Snook, Ian K. [1 ]
机构：
[1] RMIT Univ, Sch Appl Sci, Dept Appl Phys, Melbourne, Vic 3000, Australia
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 493卷 / 1-3期
基金：
澳大利亚研究理事会;
关键词：
ELECTRONIC THEORY; STABILITY; SILICON;
D O I：
10.1016/j.cplett.2010.04.062
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：
We fit a new alloy potential for the SiGe system utilizing existing state of the art MEAM potentials for the Si and Ge elements. The SiGe alloy model was fitted to heats of mixing and deviations from Vergard's law using three sets of ab initio data points for the zinc-blende structure and one set of ab initio values for nine different SiGe alloy crystallographic structures. The integration parameter X within the regular solution model for our alloy system was found to be close to linearly independent in agreement with experiment. We also further improve on the existing Si MEAM potential by proposing a corrective term for repulsive wall region. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：57 / 60
页数：4
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