BeO高压相变的从头算分子动力学模拟  

Ab Inito Molecular Dynamics Simulation of Pressure-induced Phase Transformation in BeO

作　　者：段刚[1] 王祥见[1] 肖海燕[1] 

机构地区：[1]电子科技大学物理电子学院,成都610054

出　　处：《材料导报（纳米与新材料专辑）》2011年第1期264-268,共5页

基　　金：国家自然科学基金项目(11004023);教育部留学回国人员科研启动基金项目

摘　　要：利用从头算分子动力学方法研究了BeO的高压诱导相变,发现,在360GPa压强下纤锌矿(WZ)结构的BeO平稳地相变为岩盐(RS)结构,且没有经过闪锌矿(ZB)结构。相变机制包含模拟胞的单斜变形、沿[2110]方向的原子膨胀以及沿[0110]和[0001]方向的原子收缩。比较研究了闪锌矿(ZB)结构BeO的高压诱导相变。在160 GPa压强下观察到ZB结构的BeO在相变为RS结构之前经过了四角的和单斜的中间相,与其它ZB结构材料在高压下的相变路径一致。Ab initio molecular dynamics method has been used to study high pressure-induced phase transfor mation in BeO. It is shown that at 360 GPa the wurtzite （WZ） BeO transforms to rocksalt （RS） structure smoothly without passing through the zinc blende （ZB） phase. The transformation mechanism involves a monoclinic deformation of the simulation cell, and the atoms expanding along the [5110] direction and contracting along the [0110] and [0001]direction. High pressure-induced phase transformation in ZB BeO was also studied for comparison. It was observed that at 160 GPa the ZB BeO passes through a tetragonal and a monoclinic intermediate phases before transfor mation to RS structure, consistent with the transformation pathway of other ZB-structured materials under high pres sure.

关 键 词：BEO 高压 相变 从头算分子动力学模拟 

分 类 号：O641.121[理学—物理化学]