2013•Cailiao daobaoRequires access
First-Principles Calculation of Thermodynamic Properties of LiF at High Temperature and High Pressure
Duohui Huang
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Abstract
The thermodynamic properties of B1 lithium fluoride at high temperature and pressure were calcula-ted using first principles combined with quasi-harmonic Debye model.Calculated equilibrium volume and bulk modulus at zero temperature and zero pressure were consistent with experimental result.In a quasi-harmonic Debye mo-del,relative volume,bulk modulus,heat capacity,entropy and the Debye temperature under different temperature and pressure were successfully obtained.