A general computational method was proposed to replace the current practice of identifying interstitial sites through visual inspection and symmetry consideration. The method used a repulsive pair potential to model interatomic interactions between an interstitial atom and its neighbouring host lattice atoms, and could be used to systematically determine interstices in materials with arbitrary symmetry and complexity. The usefulness of the method was demonstrated by using α-U and cementite (Fe3C) as examples.

A Computational Method to Identify Interstitial Sites in Complex Materials. C.Jiang, S.A.Maloy, S.G.Srinivasan: Scripta Materialia, 2008, 58[9], 739-42