A general computational method was proposed to replace the current practice of identifying interstitial sites by visual inspection and symmetry considerations. This 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 determine systematically the interstices in materials of arbitrary symmetry and complexity. The usefulness of the method was demonstrated for alpha-U and Fe3C.

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