Systematic analysis of local atomic structure combined with 3D computer graphics

Abstract The implementation of a method for systematic analysis of local atomic structure in combination with 3D computer graphics is described. The method, Common Neighbor Analysis, is a decomposition of the radial distribution function according to the local environment of the pairs of atoms and can provide direct interpretation of various features of the radial distribution function in terms of atomic structure. It can also be used to identify atoms in particular environment, such as FCC, HCP, BCC or icosahedral. We describe an application of this program to a study of crystal nucleation in a molten Cu slab. While the majority of atoms in the resulting crystals are classified as being FCC, stacking faults are observed and can be traced back to the near-critical nuclei.