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Thermodynamic Properties of Pu-O-H Compounds and Alloys from Density Functional Theory

Published online by Cambridge University Press:  01 February 2011

P. A. Korzhavyi ,
L. Vitos  and
B. Johansson
P. A. Korzhavyi
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, SWEDEN
L. Vitos
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, SWEDEN Research Institute for Solid State Physics and Optics, H-1525 Budapest, P.O. Box 49, HUNGARY
B. Johansson
Affiliation:
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, SWEDEN Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala, SWEDEN
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Abstract

A theoretical approach has been developed that allows one to obtain thermodynamic properties of plutonium-based alloys and compounds from first-principles electronic structure calculations based on density functional theory. The approach is applied to study the defect structure in non-stoichiometric PuO2±δ.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 807: Symposium Scientific Basis for Nuclear Waste Management XXVII , 2003 , 107
Copyright
Copyright © Materials Research Society 2004

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References

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