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Ab initio molecular dynamics simulations using VASP was employed to calculatethreshold displacement energies and defect formation energies of Y4Zr3O12{\delta}-phase, which is the most commonly found phase in newly developed Zrand Al-containing ODS steels. The Threshold displacement energy (Ed) values aredetermined to be 28 eV for Zr3a primary knock-on atom along [111] direction, 40eV for Zr18f atoms along [111] direction and 50 eV for Y recoils along [110]direction. Minimum Ed values for O and O' atoms are 13 eV and 16 eVrespectively. The displacement energies of anions are much smaller compared tocations, thus suggesting that anion disorder is more probable than cationdisorder. All directions except the direction in which inherent structuralvacancies are aligned, cations tend to occupy another cation site. Thethreshold displacement energies are larger than that of Y2Ti2O7, theconventional precipitates in Ti containing ODS steels. Due to the partialoccupancy of Y and Zr in the 18f position, the antisite formation energy isnegligibly small, and it may help the structure to withstand more disorder uponirradiation. These results convey that Zr/Al ODS alloys, which have bettercorrosion resistance properties compared to the conventional Ti-ODS alloys, mayalso possess superior radiation resistance.

Ab initio Molecular Dynamics Simulation of Threshold Displacement Energies and Defect Formation Energies in Y4Zr3O12