Classical molecular dynamics simulations of crystal lattices with truncated Taylor series-based interatomic potentials

Abstract

This article discusses a general method for constructing interatomic potentials based on truncated Taylor series expansion. Specifically, it addresses the scope of application of the method, and demonstrates its practical importance in capturing anharmonicity for a Lennard–Jones solid. In particular, the third-order terms in the truncated potential are shown to accurately approximate the thermal conductivity of the standard interaction Lennard–Jones potential. The paper also describes an efficient algorithm for locating the equilibrium lattice site of an atom in a three-dimensional crystal lattice displaced from its equilibrium position.