氯化钠结构相变和弹性性质的第一原理计算  

First-principle calculations of the structural phase transition and elastic properties of NaCl at high pressure

作　　者：唐耀[1] 马宗平[1] 余联梦[1] 许海金 宋剑 刘锦超[1,2] 

机构地区：[1]四川大学原子与分子物理研究所,四川成都610065 [2]成都市金博士科技有限公司,四川成都610065

出　　处：《西南民族大学学报（自然科学版）》2009年第2期360-364,共5页Journal of Southwest Minzu University(Natural Science Edition)

摘　　要：基于第一性原理平面波赝势密度泛函方法,研究了NaCl的高压结构相变和弹性性质.计算结果表明,在零温下NaCl从B1结构到B2结构的相变压强为29.7 GPa,这与实验值和其它的理论计算结果符合的很好.利用准谐德拜模型,讨论了NaCl在0-70 GPa范围内下的德拜温度Θ、压缩波速度Vp和剪切波速度Vs.Using the first-principle pseudopotential plane-waves method based on the density functional theory, the elastic properties and the structural phase transition of NaCI under high pressure are investigated. The calculated results show that the transition pressure P, fc.r the structural phase transition from the BI structure to the B2 structure is 29.7 GPa. The calculated values are, generally speaking, in good agreement with experiments and with similar theoretical calculations. According to the quasi-harmonic Debye model, we estimate the Debye temperature, the longitudinal elastic wave velocity Ve and the transverse elastic wave velocity V, of NaCI at the pressure in the range of 0≤ P ≤ 70 GPa.

关 键 词：氯化钠 密度范函理论 结构相变 弹性性质 

分 类 号：O562[理学—原子与分子物理]