A Study of the Applicability of Different Types of Interatomic Potentials to Compute Elastic Properties of Metals with Molecular Dynamics Methods

摘要

The paper describes three common types of interatomic interaction potentials used for constructing theoretical models of the matter. The pair potentials are the Morse potential and the multiparticle potentials are the embedded atom method (EAM), the modified embedded atom method (MEAM). The rules of potential constructing and the fields of their application have been considered. Three types of potentials was used for calculation the elastic properties of palladium. The aim of the work is to determine which of the potentials - Morse potential, EAM or MEAM are better suited for calculating properties of palladium. It was found that all three potential approximately equally determine the properties of palladium. However, the Morse potential has the advantage because its structure is much simpler.