Comparative study of local atomic structure of liquid and supercooled Cu, Ni, And Au

Abstract

In the present paper, the results of the molecular‐dynamics simulation of Ni, Cu and Au in liquid and supercooled liquid states are displayed. The potentials of interatomic interaction within the framework of the embedded‐atom method are used to generate realistic atomic configurations. The structural analysis of the cluster structure has been conducted with the use of the bond orientational order parameter. In contrast with previous findings, we take into the account 5d‐metal (Au) and using the same approach for simulation of different liquid metals. It is shown that the local icosahedral order is present, and it enhances at supercooling of the melts of the metals under discussion. The results are insensitive to the model describing interatomic bonds and the size of the system. Such behavior is most general from the topological perspective for d‐metals with close‐packed premelting structure. Copyright © 2014 John Wiley & Sons, Ltd.