Density-functional study of Zr-based actinide alloys

Density-functional formalism is applied to study the phase equilibria in the U–Zr system. The obtained ground-state properties of the γ (bcc) and δ (C32) phases are in good agreement with experimental data. The decomposition curve for the γ-based U–Zr solutions is calculated. We argue that stabiliza...

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Bibliographic Details
Published in:Journal of nuclear materials 2009-03, Vol.385 (1), p.68-71
Main Authors: Landa, Alex, Söderlind, Per, Turchi, Patrice E.A., Vitos, L., Ruban, A.
Format: Article
Language:English
Subjects:
Applied sciences
approximation
calorimetry
Controled nuclear fusion plants
delta-uzr2
Energy
Energy. Thermal use of fuels
enthalpy
Exact sciences and technology
Fission nuclear power plants
Fuels
gradient
Installations for energy generation and conversion: thermal and electrical energy
Nuclear fuels
phase
stability
transition
zirconium
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Summary:Density-functional formalism is applied to study the phase equilibria in the U–Zr system. The obtained ground-state properties of the γ (bcc) and δ (C32) phases are in good agreement with experimental data. The decomposition curve for the γ-based U–Zr solutions is calculated. We argue that stabilization of the δ-UZr 2 phase relative to the α-Zr (hcp) structure is due to an increase of the Zr d-band occupancy that occurs when U is alloyed with Zr.
ISSN:0022-3115
1873-4820
1873-4820
DOI:10.1016/j.jnucmat.2008.09.029