Molecular dynamics computation of the liquid structure of Fe 50Al 50 alloy

Abstract

In this paper, a series of simulations of the Fe 50Al 50 alloy have been carried out on the basis of the molecular dynamics simulation technique under constant-temperature, constant-pressure. The semi-empirical n-body non-central potential is used to describe the interaction between atoms. The three kinds of pair correlation functions and total pair correlation function are calculated to reveal the cluster evolution in the process of quick solidification. The pair analysis technique is adopted to check how the clusters in liquid metal change in the rapid cooling conditions. The four index parameters, i, j, l, m are used to distinguish the type of clusters in liquid. We measured both local and extended orientation symmetries for computer-generated models of dense liquid and glass by using the bond orientation order parameters. A lot of polyhedra in liquid systems such as icosahedron are obtained. In order to test reliance of the computation results, the corresponding experiments have also been performed on the material by the X-ray diffraction experiment.