|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Atomistic Modeling of Primary Damage in Fe-based Ferritic Alloys
||Yaxuan Zhang, Daniel Schwen, Xian-Ming Bai
|On-Site Speaker (Planned)
Fe-based ferritic alloys are important nuclear materials. The cascade-induced primary damage is the first step of complex microstructural evolution in alloys. Here molecular dynamics simulations are used to study the defect production in FeCr and FeCu alloys, in both bulk materials and near grain boundaries. It is found that although the total number of defects produced in the bulk alloys is similar to that in pure Fe, the number of mixed dumbbells has an opposite trend in the two alloys. In particular, the faction of Fe-Cr mixed dumbbells is much higher than the Cr concentration while very limited Fe-Cu mixed dumbbells are observed. The correlations of the defect production behavior with the defect energetics and kinetics, and the heat of mixing in the alloys are discussed. Finally, grain boundaries in alloys are found to absorb more interstitials than vacancies during primary damage, regardless of self interstitial atoms or mixed dumbbells.
||Planned: Supplemental Proceedings volume