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The 27th AIRAPT International Conference on High Pressure Science and Technology
Abstract

Oral


Theoretical studies of the thermodynamic properties and optical properties of LiF under high pressure

Authors:
Hongzhou Song (IAPCM - INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS)

Abstract:

     LiF is an ionic crystal with large band gap that has been used extensively in experiments on the shock and static compression of various materials. Because it melts at high temperature£¬ and remains transparent up to at least 200GPa£¬which makes it possible to measure properties of materials in a wide range of pressures. Recently, several researches turn their interests into thermodynamic properties and  optical properties of  LiF.

     In this report, we will introduce the development of thermal conductivity measurement technology and show some results of the electronic structures¡¢the thermodynamic properties and  optical properties of  LiF by using the paw approach of the plane wave based on the density-functional theory.Our calculation results demonstrate that the calculated equation of state parameters and optical properties are good agreement with the experimental results  at ambient  atmosphere. We also studied and discussed how the pressure and  the temperature affect the thermal conductivity and optical properties of  LiF.