Ab initio study of the effects of dilute defects on the local structure of unalloyed δ-plutonium
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
We used density functional theory to examine the effects impurities and vacancies in the dilute limit in order to explore the effects on the local structure of the unalloyed face centered cubic δ-Pu lattice. The impurities considered are the radioactive daughter U or stabilizers in δ-phase stabilizer Ga. These impurities were placed at various interstitial sites, including octahedral, tetrahedral, and split interstitial along the (100) direction, as well as substitutional lattice sites. Self-interstitials, mono and di-vacancies were also considered. In addition we examined impurity-vacancy complexes at first and second nearest neighboring distances from each other. Radial distribution functions were plotted to gauge the local structural variations around the defect within the lattice and volume change with structural variation quantifies influence on thermodynamics. These local distortions will be discussed in this report.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1334088
- Report Number(s):
- LA-UR-16-28978; TRN: US1700790
- Country of Publication:
- United States
- Language:
- English
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