First-principles elastic properties of (alpha)-Pu
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
OSTI ID:951166
Density-functional electronic structure calculations have been used to investigate the ambient pressure and low temperature elastic properties of the ground-state {alpha} phase of plutonium metal. The electronic structure and correlation effects are modeled within a fully relativistic anti-ferromagnetic treatment with a generalized gradient approximation for the electron exchange and correlation functionals. The 13 independent elastic constants, for the monoclinic {alpha}-Pu system, are calculated for the observed geometry. A comparison of the results with measured data from resonant ultrasound spectroscopy for a cast sample is made.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 951166
- Report Number(s):
- LLNL-JRNL-408623; TRN: US0902150
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 79, Issue 10; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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