MOLECULAR DYNAMICS SIMULATIONS OF DAMAGE CASCADES CREATION IN OXIDE-PARTICLE-EMBEDDED Fe

摘要

Oxide-dispersion-strengthened(ODS)alloys have been identified as one promising candidate alloy type for high temperature reactor applications. Understanding irradiation stability of ODS alloys relies on atomic scale modeling such as molecular dynamics simulations. In this study, yttrium and oxygen charges in Y_2O_3 oxide particles, which are embedded in pure Fe matrix, are optimized to achieve stabilities observed in experiments. Deviation from the optimized charges causes self-explosion and instability of oxide particles. Molecular dynamics simulations further show that under such optimized charge conditions, damage cascade creation and defect developments can be appropriately modeled.