Molecular dynamics simulation of structural transformation in silicon carbide under pressure

被引：175

作者：

Shimojo, F ^{[1
]}

Ebbsjö, I

Kalia, RK

Nakano, A

Rino, JP

Vashishta, P

机构：

[1] Louisiana State Univ, Concurrent Comp Lab Mat Simulat, Dept Phys & Astron, Baton Rouge, LA 70803 USA

[2] Louisiana State Univ, Dept Comp Sci, Baton Rouge, LA 70803 USA

[3] Hiroshima Univ, Fac Integrated Arts & Sci, Higashihiroshima 7398521, Japan

[4] Univ Uppsala, Studsv Neutron Res Lab, Nykoping, Sweden

[5] Univ Fed Sao Carlos, Dept Phys, Sao Paulo, Brazil

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.84.3338

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Pressure-induced structural transformation in cubic silicon carbide is studied with the isothermal-iosbaric molecular-dynamics method using a new interatomic potential scheme. The reversible transformation between the fourfold coordinated zinc-blende structure and the sixfold coordinated rocksalt structure is successfully reproduced by the interatomic potentials. The calculated volume change at the transition and hysteresis are in good agreement with experimental data. The atomistic mechanisms of the structural transformation involve a cubic-to-monoclinic unit-cell transformation and a relative shirt of Si and C sublattices in the (100) direction.

引用

页码：3338 / 3341

页数：4

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