Molecular Dynamics Simulation of Structural Transformation in Silicon Carbide under Pressure

作     者：Fuyuki Shimojo Ingvar Ebbsjö Rajiv K. Kalia Aiichiro Nakano Jose P. Rino Priya Vashishta 

作者机构：Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy and Department of Computer Science Louisiana State University Baton Rouge Louisiana 70803 Faculty of Integrated Arts and Sciences Hiroshima University Higashi-Hiroshima 739-8521 Japan Studsvik Neutron Research Laboratory University of Uppsala Nyköping Sweden Department of Physics Universidade Federal de São Carlos São Carlos São Paulo Brazil 

出 版 物：《Physical Review Letters》 (Phys Rev Lett)

年 卷 期：2000年第84卷第15期

页      面：3338-3338页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

摘      要：Pressure-induced structural transformation in cubic silicon carbide is studied with the isothermal-isobaric 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 shift of Si and C sublattices in the {100} direction.