A computational method to identify interstitial sites in complex materials

We propose a general computational method to replace the current practice of identifying interstitial sites through visual inspection and symmetry consideration. Our method employs a repulsive pair potential to model interatomic interactions between an interstitial atom and its neighboring host lattice atoms, and can be used to systematically determine interstices in materials with arbitrary symmetry and complexity. We demonstrate the usefulness of our method using alpha-uranium and cementite (Fe3C) as examples.