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Title: Density functional theory study of defects in unalloyed δ-Pu

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-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 δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, 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.
Authors:
 [1] ;  [1] ;  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-16-29243
Journal ID: ISSN 1359-6462
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 134; Journal ID: ISSN 1359-6462
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; Density functional theory; Delta-plutonium; Point defects; Complex defects
OSTI Identifier:
1357125

Hernandez, S. C., Freibert, F. J., and Wills, J. M.. Density functional theory study of defects in unalloyed δ-Pu. United States: N. p., Web. doi:10.1016/j.scriptamat.2017.02.025.
Hernandez, S. C., Freibert, F. J., & Wills, J. M.. Density functional theory study of defects in unalloyed δ-Pu. United States. doi:10.1016/j.scriptamat.2017.02.025.
Hernandez, S. C., Freibert, F. J., and Wills, J. M.. 2017. "Density functional theory study of defects in unalloyed δ-Pu". United States. doi:10.1016/j.scriptamat.2017.02.025. https://www.osti.gov/servlets/purl/1357125.
@article{osti_1357125,
title = {Density functional theory study of defects in unalloyed δ-Pu},
author = {Hernandez, S. C. and Freibert, F. J. and Wills, J. M.},
abstractNote = {Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-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 δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, 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.},
doi = {10.1016/j.scriptamat.2017.02.025},
journal = {Scripta Materialia},
number = ,
volume = 134,
place = {United States},
year = {2017},
month = {3}
}