Density functional theory study of defects in unalloyed δ-Pu

SCRIPTA MATERIALIA

卷:134

Article

Hernandez, S. C.¹  Freibert, F. J.¹  Wills, J. M.¹ 

[1] Los Alamos Natl Lab, Los Alamos, NM 87545 USA

关键词: Density functional theory;    Delta-plutonium;    Point defects;    Complex defects;   

DOI  :  10.1016/j.scriptamat.2017.02.025

来源: Elsevier

【 摘 要 】

Using density functional theory, we explore various classical point and complex defects within the face-centered cubic unalloyed 8-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the 8-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization between uranium and plutonium. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

Free