Development of Interatomic Potentials for FCC Metals Based on Lattice Inversion Method

Abstract

Interatomic potential plays an important role in molecular dynamics simulation, which determines both the efficiency and accuracy of the simulations. Lattice inversion is a method which can be used to develop interatomic potential from first principle results directly. In present work, a robust potential model based on lattice inversion is proposed. Then the potential model is applied to develop interatomic potentials for eight common FCC metals. The cohesive energy curves calculated using first principle calculations can be well reproduced, which verifies the reliability of the developed potential. Additional physical properties, including equilibrium lattice constant and cohesive energy, elastic constants, are predicted and found reasonable agreement with corresponding first principle results.