Effect of radiation and substitution of Ce4+ at Zr site in Y4Zr3O12 using collision cascades: a molecular dynamics simulation study

Abstract

ABSTRACT This study employed classical molecular dynamics (MD) simulations to investigate radiation damage and Cerium (Ce4+) incorporation as surrogate of plutonium (Pu) at Zirconium (Zr4+) site in delta (δ) phase Y4Zr3O12 material. The results indicate that Oxygen (O) disorder is dominant due to its higher number of survived defects with 2 keV, 5 keV and 10 keV cascade collision. The number of survived defects produced varies with primary knock-on atom (PKA), incident irradiation energy direction and increases with incident energy. A maximum survived defects of 28 along [103] and a minimum of 17 along [222] directions were generated among the eight different crystallographic directions studied using 5 keV cascade. Additionally, cascade overlap with 5 keV leads to substantial decrease in survival defects. Doping of certain number of Ce atoms at Zr site of δ-Y4Zr3O12 may improve its radiation resistance in terms of survived defects formation using a 5 keV cascade. Furthermore, the results showed that the survived defects vary with the number of Ce atoms added, and the highest occurred at x = 0.5 (at equal number of Ce and Zr). Therefore, this work expands understanding of radiation damage effects mechanism in δ-Y4Zr3O12 material for potential nuclear technology application.