Determination of alloy interatomic potentials from liquid-state diffraction data

Abstract

This paper presents a general method for fitting interatomic potentials to partial pair correlation functions that can be obtained from diffraction experiments on pure materials or alloys. We apply this new approach to the specific case of embedded atom method-type interatomic potentials and demonstrate that it can be used to accurately fit this potential from partial pair correlation function data. The new method, presented above, can easily be extended to any type of interatomic potential. In addition, this method can be used in conjunction with standard approaches that fit crystal structure and properties.