Double Lattice Inversion Technique ? Application to the EAM Potential Construction

Abstract

The embedded atom model (EAM) has been proved to be a very effective and powerful approach to energy calculation in metals. In the current work, we present a new approach to the construction of the EAM potential. The EAM functions are determined in a way to reproduce exactly two state equations defined for unit cells of two different metal structures. Our method is in some sense an extension of the lattice inversion algorithm proposed by Carlsson et al. (Phil Mag. A 41, 241 (1980)), where the resulting pair potential reconstructs only one given state equation. The inversion technique has been applied before to the construction of a pair potential and embedded atom potential from a single state equation. Using two input state equations we can determine only two functions, thus, we construct the pair potential and embedding function. The atomic charge density is taken from first-principle calculation. As an example, we apply our method to the determination of the EAM potential for solid lead. In order to estimate the quality of this potential, some bulk and defect properties are also calculated.