|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Fundamentals of Energy Dissipation and Defect Energetics of Maximally Disordered Alloys
||Malcolm Stocks, Sai Mu, Shijun Zhao, Raina Olsen, German Samolyuk, Bennet C Larson, Thom Berlijn, Sebastian Wimmer, Sergiy Mankovsky, Hubert Ebert, Biswanath Dutta, Tilmann Hickel
|On-Site Speaker (Planned)
Exploiting a class of maximally disordered solid-solution alloys comprising 2 through 5 element combinations of Ni, Co, Fe, Cr, Mn and Pd – the 5-component HEA NiCoFeCrMn being an exemplar – recent studies have clearly demonstrated that extreme chemical complexity can be used to control defect production under irradiation. Here, we present results of ab initio studies of the effects of disorder on some of the fundamental physical properties that ultimately control energy dissipation and defect production and evolution under irradiation. Firstly, calculations of the electronic transport properties as well as phonon dispersion relations and lifetimes are compared with corresponding experimental measurements of transport properties and phonon bands and lifetimes. Secondly, calculations of vacancy and interstitial defect formation and migration barriers illustrate how their distribution depends on compositional complexity. Taken together, these results provide insights into how chemical complexity can be exploited to facilitate resistance to defect production and accumulation.
||Planned: Supplemental Proceedings volume