摘要
利用第一性原理平面波赝势密度泛函理论计算了碘化 B1833结构的弹性性质,计算了给定压强下能量最低构型然后利用胡克定律计算了弹性常数和体模量 B,第一性原理方法较其它方法的计算结果能与实验更好的吻合,并且利用该方法首次在不同压强下计算了碘化钠 B1和 B33结构的几个主要传播方向上的声速.
The elastic properties of B1-B33 structure sodium iodine are investigated by ab initio planewave pseudopotential density functional method. The pressure dependences of elastic constants and bulk modulus B are calculated using the energy consideration and the Hooke＇s law is presented. The results are consistent with the experimental data and those calculated by the other workers. Moreover, the sound velocities of B1 and B33 structures in principal directions are investigated under various pressures for the first time.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第4期1009-1015,共7页
Journal of Sichuan University(Natural Science Edition)
基金
中物院冲击波与爆轰物理重点实验室基金(9140c6711010805)
关键词
弹性性质
高压
第一性原理
elastic property, high pressure, first-principles
