Pressure-induced structural transformation in GaAs: A molecular-dynamics study

作     者：José Pedro Rino Alok Chatterjee Ingvar Ebbsjö Rajiv K. Kalia Aiichiro Nakano Fuyuki Shimojo 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 Department of Physics Universidade Federal de São Carlos São Carlos São Paulo Brazil Studsvik Neutron Research Laboratory University of Uppsala Nyköping Sweden Faculty of Integrated Arts and Sciences Hiroshima University Higashi-Hiroshima Japan 

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：2002年第65卷第19期

页      面：195206-195206页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

摘      要：Structural phase transformation in crystalline gallium arsenide is studied with the isothermal-isobaric molecular-dynamics method. The pair-distribution functions and bond-angle distributions indicate that the fourfold-coordinated zinc-blende structure transforms into a sixfold-coordinated orthorhombic structure under a pressure of 22 GPa. The reverse transformation, from an orthorhombic to a zinc-blende structure, shows hysteresis, and is observed at a pressure of ≅10 GPa. Molecular-dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be ∼0.06 eV.