Development of a Ni-Mo interatomic potential for irradiation simulation

An interatomic potential for the Ni-Mo binary alloy focusing on irradiation has been constructed with the modified analysis embedded atom method. The newly developed interatomic (Ni-Ni and Mo-Mo) potentials and the Ni-Mo cross-interactions are fitted to the ab initio results and experimental data, including defect energies, formation energies of three stable phases. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. Those properties beyond the fitting ranges are also well predicted, demonstrating its excellent transferability. The advantages and certain weaknesses of the new potential are also discussed in detail compared with other existing potentials. The potential is expected to be especially suitable for irradiation simulations of Ni-Mo alloys.