|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Ab Initio Modeling of Vacancy-type Defects in a High Entropy Alloy
||Congyi Li, George Malcolm Stocks, Brian Wirth, Steve Zinkle
|On-Site Speaker (Planned)
High entropy alloys (HEAs) are potential candidates for high-temperature fission or fusion structural applications due to their attractive mechanical properties. Preliminary studies of HEAs suggest good resistance to ion irradiation. However, only limited theoretical work has been conducted to understand any unique radiation effect caused by the extreme chemical disordering in HEAs. In order to improve fundamental understanding of HEA radiation effects, ab initio modeling was utilized to compute the properties of vacancy-type defects. Our calculations suggest that magnetic interaction in the CrMnFeNi HEA dampens rapidly with increasing temperature. Vacancy formation energies are calculated and found to be weakly dependent upon the chemical species of the removed atoms. Vacancy migration energies are also calculated, and these parameters will be ultimately fed into a rudimentary kinetic Monte Carlo model for single vacancy kinetics in the HEA lattice, providing insights on vacancy kinetics and diffusion mechanisms in irradiated HEAs.
||Planned: Supplemental Proceedings volume