高温高压下LiF热力学性质的第一性原理计算  

First-Principles Calculation of Thermodynamic Properties of LiF at High Temperature and High Pressure

作　　者：王秀芳[1] 杨金科[1] 黄多辉[2] 

机构地区：[1]西南交通大学峨眉校区基础课部,峨眉614202 [2]宜宾学院计算物理四川省高校重点实验室,宜宾644000

出　　处：《材料导报》2013年第10期140-142,156,共4页Materials Reports

基　　金：教育部"春晖计划"资助项目(Z2011120);中央高校基本科研业务费专项资金(SWJTU2011BR018)

摘　　要：利用第一性原理方法并结合准谐徳拜模型计算了B1相结构LiF在高温高压下的热力学性质,其零温零压下的平衡体积和体弹模量的计算结果与实验值相符。通过准谐徳拜模型获得了该结构的相对体积、体弹模量、热容、熵、徳拜温度与温度和压强的关系。The thermodynamic properties of B1 lithium fluoride at high temperature and pressure were calculated using first principles combined with quasi-harmonic Debye model. Calculated equilibrium volume and bulk modulus at zero temperature and zero pressure were consistent with experimental result. In a quasi-harmonic Debye mo-del, relative volume, bulk modulus, heat capacity, entropy and the Debye temperature under different temperature and pressure were successfully obtained.

关 键 词：第一性原理 热力学性质 准谐德拜模型 氟化锂 

分 类 号：O641[理学—物理化学] O649[理学—化学]