Phonon Dispersion and Thermodynamics Properties of CaF_2 via Shell Model Molecular Dynamics Simulations  

作　　者：CHENG Yan HU Cui-E ZENG Zhao-Yi GONG Min GOU Qing-Quan 

机构地区：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

出　　处：《Communications in Theoretical Physics》2009年第5期904-908,共5页理论物理通讯（英文版）

基　　金：supported by the National Natural Science Foundation of China under Grant No.10576020

摘　　要：The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.

关 键 词：shell model molecular dynamics phonon dispersion thermodynamic property CAF2 

分 类 号：O623.11[理学—有机化学] TG111.4[理学—化学]