摘要
本文采用密度泛函理论的赝势平面波方法,对NaH从B1到B2相的相变和这两种相的弹性进行了理论研究.其结果(弹性常数c_(ij)、体变模量B_s和剪切模量G)与已有的实验及理论结果吻合较好.与此同时,我们首次得到了不同压力下泊松关系、德拜温度、横(纵)波弹性波速与压强的变化关系.
Ab initio calculations of the structural B1-B2 phase transition and the elastic properties of the B1 and B2 phases of Nail have been carried out with the plane-wave pseudopotential density functional theory method. Our calculated values are in agreement with the experimental data and some of the existing model calculations. Under high compressions, the elastic constants co , the aggregate elastic modulus Bs and G are discussed. Moreover, the variations of Poisson ration, Debye temperature, longitudinal and transverse elastic wave velocities with pressure P have been investigated for the first time.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2011年第5期1099-1106,共8页
Journal of Sichuan University(Natural Science Edition)
基金
四川省科技厅青年基金(09ZQ026-049)
关键词
弹性
相变
热力学性质
广义梯度近似
氢化钠
elastic properties, phase transition, thermodynamic properties, GGA, Nail
