CAJ | 학술논문

利用密度泛函的赝势平面波理论研究了KH的B1到B2相变和弹性.发现在4.02 GPa时,KH由B1相转变为B2相,同时获得了不同压力下弹性常数c(y)体变模量Bs和剪切模量G以及德拜温度(O)D.结果表明,随着压力增长弹性常数的变化与相变关系更为密切.
이용밀도범함적안세평면파이론연구료KH적B1도B2상변화탄성.발현재4.02 GPa시,KH유B1상전변위B2상,동시획득료불동압력하탄성상수c(y)체변모량Bs화전절모량G이급덕배온도(O)D.결과표명,수착압력증장탄성상수적변화여상변관계경위밀절.
The structural B1-B2 phase transition of KH and the elastic properties of the B1 and B2 phases of KH are investigated by using the pseudopotential plane-wave within density functional theory method.From the usual condition of equal enthalpies,we find that the structure B1-B2 phase transition of KH occurs at 4.02 GPa.The dependences of the elastic constants c(y),the aggregate elastic modulus Bs and G,and the Debye temperature (O)D on pressure are successfully obtained.The calculated results suggest that with increasing pressure the predicted elastic constants are closely related to the pressure-induced structural phase transition from B1 to B2.