Nearest-neighbor coordination polyhedral clusters in metallic phases defined using Friedel oscillation and atomic dense packing

Abstract

It is generally difficult to define coordination polyhedral clusters with multi-shelled nearest neighbors. The present work defines their cutoff distances in typical metallic phase structure typesviaFriedel oscillation and atomic dense packing. The nearest neighbors of a cluster are considered to be confined within the first effective Friedel minimum in the pair potential, with the radial distance ratio of the outermost shell to the innermost shell beingrL/rS= 1.5. This ratio is further correlated to atomic radius ratio, facet-capping configuration and cluster coordination number after considering hard-sphere atomic dense packing. The cluster cutoff distance is obtained by multiplying therL/rSratio with the measured innermost shell distance, as is well validated in common cluster types.