An interatomic potential for aluminum arsenide: A molecular dynamics study

被引：3

作者：

Rino, Jose Pedro ^{[1
]}

Tsuzuki, Helio ^{[1
]}

机构：

[1] Univ Fed Sao Carlos, Dept Fis, BR-13565905 Sao Carlos, SP, Brazil

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 49卷 / 02期

基金：

巴西圣保罗研究基金会;

关键词：

Semiconductor compound; Aluminum arsenide; Molecular dynamics simulation; Atomistic modeling; Interatomic potential; VIBRATIONAL PROPERTIES; ELECTRONIC-PROPERTIES; ELASTIC PROPERTIES; AB-INITIO; ALAS; CONSTANTS; 1ST-PRINCIPLES; STABILITY; GAAS;

D O I：

10.1016/j.commatsci.2010.05.006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An effective interatomic potential is proposed for AlAs. Molecular dynamics technique was used to simulate the energetics of zinc-blende, wurtzite, rocksalt and NiAs crystal structures of AlAs. The calculated cohesive energy, bulk modulus and C-11 elastic constant at room temperature and melting temperature agreed very well with experimental values. By constructing a common tangent to the calculated energy versus volume curves for zinc-blende and rocksalt structures of AlAs, the pressure of structural transition between these phases was found to be 10 GPa. Vibrational density of states and specific heat were compared with first-principle calculations, displaying very good agreement. The proposed interatomic potential allows us to predict the temperature dependence of several properties, such as the elastic constants and specific heat. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：270 / 275

页数：6

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