Efficient approach to calculating radial distribution function in bcc Fe lattice

Abstract

Abstract Many properties of condensed matter systems can be described by means of pair correlation functions that makes them an important structural characteristic. The shortest-graph interpolation method allows us to calculate pair correlation functions of classical crystals with pairwise interactions between particles. However, there is still no just so simple and practical approach to predict correlation functions in crystals with many-body interactions that are ubiquitous in nature. In this work, a simple modification of the interpolation method is suggested allowing to describe pair correlations bcc Fe lattice, considered as a classical crystal with many-body interactions of embedded atom model type. It is shown that the radial distribution function of the crystal can be calculated with high accuracy if mean square displacements are known. The obtained results would be useful in various fields of condensed matter physics, materials science, and crystallography.