Melting curves of diatomic solids using the Lindemann law and a density-dependent Grüneisen parameter

Computational Condensed Matter(2022)

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摘要
In this work we used the Lindemann law of melting assuming a density dependence of the Grüneisen parameter (based on the Roy-Sarkar model) to obtain melting curves at high pressures for diatomic solids such as NaCl, LiF, MgO, NaF, CaF2 and SiC. The results thus obtained are found to present better agreement with the available experimental data than those determined from computer simulation molecular dynamics methods. It is also found that the Grüneisen parameter and its derivatives obtained from the Roy-Sarkar model are consistent with the thermodynamic constraints at extreme compression.
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关键词
Grüneisen parameter,Melting curves,Diatomic, ionic and covalent solids
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