Phonon Dispersion and Thermodynamics Properties of CaF_2 via Shell Model Molecular Dynamics Simulations
Phonon Dispersion and Thermodynamics Properties of CaF_2 via Shell Model Molecular Dynamics Simulations
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.
基金
supported by the National Natural Science Foundation of China under Grant No.10576020
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