Phonon Dispersion and Thermodynamics Properties of CaF2 via Shell Model Molecular Dynamics Simulations

• 来源期刊: 理论物理通讯（英文版）
• 年，卷（期）: 2009,（5）
• 页码范围: 904-908
• 页数: 5页
• 语种: 英文

摘要

The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high tem-perature 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.