A general computational method was proposed to replace the current practice of identifying interstitial sites using visual inspection and symmetry considerations. The method involved using a repulsive pair potential to model interatomic interactions between an interstitial atom and its neighboring host lattice atoms, and could be used to determine systematically the interstices in materials of 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