Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W

作者：Setyawan Wahyu; Nandipati Giridhar; Kurtz Richard J

来源：Journal of Nuclear Materials, 2017, 484: 30-41.

DOI：10.1016/j.jnucmat.2016.11.002

• Fusion
• Tungsten
• Interstitial cluster
• Structure
• Stability
• Dissociation
• Solute
• Binding energy
• Density functional theory
• Finite-size scaling
• Semicore states
• Transmutation
• Diffusion

Abstract(#br)The stability of tungsten self-interstitial atom (SIA) clusters is studied using first-principles methods. Clusters from one to seven SIAs are systematically explored from 1264 unique configurations. Finite-size effect of the simulation cell is corrected based on the scaling of formatio...

• 出版日期2017-2