Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

[摘要] A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

[发布日期] 2014-09-02

[学科分类] 数学（综合）

[关键词] EOS;MOLECULAR SOLID;PHONON SPECTRUM