Shimojo F, Ebbsjo I, Kalia RK, Nakano A, Rino JP, Vashishta P
Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy and Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803 and Faculty of Integrated Arts and Sciences, H.
Phys Rev Lett. 2000 Apr 10;84(15):3338-41. doi: 10.1103/PhysRevLett.84.3338.
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.
采用一种新的原子间势方案，利用等温等压分子动力学方法研究了立方碳化硅中压力诱导的结构转变。原子间势成功再现了四重配位闪锌矿结构和六重配位岩盐结构之间的可逆转变。计算得到的转变时的体积变化和滞后现象与实验数据吻合良好。结构转变的原子机制涉及立方晶胞到单斜晶胞的转变以及硅和碳亚晶格在100方向上的相对位移。
