Estimation of Thermodynamic and Interfacial Parameters of Metallic Materials by Molecular Dynamics Simulations

Abstract

The range of application of molecular dynamics (MD) simulations is rapidly expanding owing to the recent advance in high-performance computing. Since only the coordinate and velocity of atoms in the system are directly obtained from MD simulations, it is important to correctly understand how the coordinate and velocity of atoms are converted into thermodynamic and interfacial properties. Here, MD-based techniques for estimating the thermodynamic and interfacial properties of metallic materials are assessed by considering practical examples of the melting point of a pure metal, the solidus and liquidus compositions of a binary alloy, the grain boundary energy, the solid-liquid energy, and the kinetic coefficient.