Applications of local crystal structure measures in experiment and simulation

Abstract

A general problem in particle-based modeling is one of showing the various configurations which emerge from simulations. A particular problem is to determine the local coordination, distinguishing fcc, hcp, bcc, and other relatively close-packed structures. Here we describe an approach to this problem, which attempts to optimize the differentiation between different structure. The method is then applied to differentiate dynamically stabilized phases from mechanically stable ones in bcc crystals, and to identify dislocation defects in random hexagonal close-packed colloidal suspensions, in each case extracting much more information from the raw data than had previously been possible.