LAUSR

Abstract We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing the potential, ab initio calculations were performed. We show that the potential accurately predicts the formation energy and the lattice parameter of both stable and metastable intermetallic compounds. In addition, predictions of the potential regarding the stability of self-interstitials are in agreement with first principle method calculations. Finally, the capability of the potential in dynamic simulations is examined by employing variance-constrained semi-grand-canonical ensemble to study the segregation of Fe atoms at a vacancy dislocation loop for Zr-2 at.%Fe. We observe phase stability in agreement with the Zr-Fe phase diagram, in addition to the experimentally observed segregation of dissolved Fe atoms in the dislocation loop.