Density functional theory study of defects in unalloyed δ-Pu [electronic resource]
Density Functional Theory; Delta-Plutonium; Point Defects; Complex Defects.
Saved in:
| Online Access: |
Online Access (via OSTI) |
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| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2017.
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| Subjects: |
| Summary: | Density Functional Theory; Delta-Plutonium; Point Defects; Complex Defects. |
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| Abstract: | 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. |
| Item Description: | Published through SciTech Connect. 03/19/2017. "la-ur-16-29243" Scripta Materialia 134 ISSN 1359-6462 AM. S. C. Hernandez; F. J. Freibert; J. M. Wills. |
| Physical Description: | 57-60 : digital, PDF file. |