Recognition and analysis of local structure in polycrystalline configurations Original Research Article

A method is described for obtaining information about the local order existing in monoatomic model solids or real materials based on their atomistic configurations. An efficient algorithmic implementation is provided. The shape of the polyhedra formed by ‘relevant’ neighbors of each atom enter a pattern recognition method to resolve the type of the (usually non-ideal) crystal structure to which atoms surrounded by their relevant neighbors belong: hexagonal close-packed, face-centered cubic or body-centered cubic. Further, this approach allows for the analysis of icosahedral structure which preferably occurs in amorphous solids. Results of a molecular dynamics computer simulation illustrate how this method can be applied to contribute to an understanding of the mechanical and structural properties of solids (i) undergoing a steady shear stress and (ii) upon increasing temperature.