Simple optimized Brenner potential for thermodynamic properties of diamond

Abstract

We have examined the commonly used Brenner potentials in the context of the thermodynamic properties of diamond. A simple optimized Brenner potential is proposed that provides very good predictions of the thermodynamic properties of diamond. It is shown that, compared to the experimental data, the lattice wave theory of molecular dynamics (LWT) with this optimized Brenner potential can accurately predict the temperature dependence of specific heat, lattice constant, Grüneisen parameters and coefficient of thermal expansion (CTE) of diamond.

Keywords:

• lattice wave theory
• thermodynamic properties
• optimized Brenner potential
• diamond
• finite temperature

Acknowledgments

The research presented here was supported by the National Natural Science Foundation of China (Grant no. 10872197, 11021262).