CAJ | 학술논문

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Cij、体变模量Bs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.
본문채용밀도범함이론적안세평면파방법,대NaH종B1도B2상적상변화저량충상적탄성진행료이론연구.기결과(탄성상수Cij、체변모량Bs화전절모량G)여이유적실험급이론결과문합교호.여차동시,아문수차득도료불동압력하박송관계、덕배온도、횡(종)파탄성파속여압강적변화관계.
Ab initio calculations of the structural B1-B2 phase transition and the elastic properties of the B1 and B2 phases of NaH 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 cij,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.