|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||High Entropy Alloys IV
||Vacancy Formation and Migration Energy of High Entropy Alloy
||Congyi Li, Artur Tamm, G. Malcolm Stocks, Brian Wirth, Steve Zinkle, Alfredo Caro, Alvo Aabloo, Mattias Klintenberg
|On-Site Speaker (Planned)
High entropy alloys are promising structural materials for a variety of applications, and recently have been observed to exhibit good microstructural stability following high dose ion irradiation. However, little is known about the point defect properties or diffusion parameters of HEA and these are crucial properties to understand the experimental observations. In this study, ab initio modeling is conducted to calculate the vacancy formation and migration energy of CrMnFeNi and CrCoFeNi HEA. VASP supercell modeling shows reasonable agreement with configurational average results from coherent potential approximation. Both 32-atom and 108-atom supercells are examined to understand the effect of periodic boundary conditions. Preliminary results show positive vacancy formation energy for all species in CrMnFeNi and CrCoFeNi HEAs. Both vacancy formation and migration energies exhibit a large statistical variation, suggesting the dependence of defect properties on local chemical and magnetic environment.
||Planned: A print-only volume