Charge-optimized many-body (COMB) potential for zirconium

An interatomic potential for zirconium is developed within the charge-optimized many-body (COMB) formalism. The potential correctly predicts the hexagonal close-packed (HCP) structure as the ground state with cohesive energy, lattice parameters, and elastic constants matching experiment well. The most stable interstitial position is the basal octahedral followed by basal split, in agreement with recent first principles calculations. Stacking fault energies within the prism and basal planes satisfactorily match first principles calculations. A tensile test using nanocrystalline zirconium exhibits both prismatic {101¯0}〈112¯0〉 slip and pyramidal {112¯2}〈112¯3¯〉 slip, showing the model is capable of reproducing the mechanical deformation modes observed in experiments.