Molecular Dynamics Modeling of Thermal Properties of Aluminum Near Melting Line

Abstract

In this work we present results of calculations of thermal properties of solid and liquid phases of aluminum at different densities and temperatures using classical molecular dynamics with EAM potential function. Dependencies of heat capacity CV on temperature and density have been analyzed. It was shown that when temperature increases, heat capacity CV behavior deviates from that by Dulong‐Petit law. It may be explained by influence of anharmonicity of crystal lattice vibrations. Comparison of heat capacity CV of liquid phase with Grover’s model has been performed. Dependency of aluminum melting temperature on pressure has been acquired.