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, Grneisen parameters and coefficient of thermal expansion (CTE) of diamond. [10.1080/14786435.2011.616868]

The article was published as:
Liu F,Tang QH,Shang BS,Wang TC. Simple optimized Brenner potential for thermodynamic properties of diamond. PHILOSOPHICAL MAGAZINE, 92(4):500-515(2012)