Ab initio molecular dynamics simulation of threshold displacement energies and defect formation energies in Y4Zr3O12

Ab initio molecular dynamics simulations using Vienna ab initio simulation package were employed to calculate the threshold displacement energies and defect formation energies of Y4Zr3O12 in the δ-phase, which is the most commonly found phase in newly developed Zr- and Al-containing oxide dispersion strengthened (ODS) steels. The threshold displacement energy (Ed) values are determined to be 28 eV for the Zr3a primary knock-on atoms along the [111] direction, 40 eV for the Zr18f atoms along the [111] direction, and 50 eV for the Y recoils along the [110] direction. The minimum Ed values for O and O′ atoms are 13 eV and 16 eV, respectively. The displacement energies of anions are much smaller compared to those of cations, thus suggesting that an anion disorder is more probable than a cation disorder. All directions except the direction in which the inherent structural vacancies are aligned, the cations tend to occupy another cation site. The threshold displacement energies are larger than that of Y2Ti2O7, the conventional precipitates in Ti-containing ODS steels. Due to the partial occupancy of Y and Zr in the 18f position, the antisite formation energy is negligibly small and it may help the structure to withstand more disorder upon irradiation. These results convey that Zr/Al ODS alloys, which have better corrosion resistance properties compared to the conventional Ti-ODS alloys, may also possess superior radiation resistance.