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Thermodynamic properties of Pu-O-H compounds and alloys from density functional theory
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: SCIENTIFIC BASIS FOR NUCLEAR WASTE MANAGEMENT XXVII / [ed] Oversby, VM; Werme, LO, WARRENDALE: Materials Research Society, 2004, Vol. 807, 107-112 p.Conference paper, Published paper (Refereed)
Abstract [en]

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+/-delta.

Place, publisher, year, edition, pages
WARRENDALE: Materials Research Society, 2004. Vol. 807, 107-112 p.
Series
MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS, ISSN 0272-9172 ; 807
National Category
Materials Engineering Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-43823ISI: 000225038400018Scopus ID: 2-s2.0-12844273601ISBN: 1-55899-752-0 (print)OAI: oai:DiVA.org:kth-43823DiVA: diva2:448837
Conference
27th Symposium on Scientific Basis for Nuclear Waste Management Location: Kalmar, SWEDEN Date: JUN 15-19, 2003
Note

QC 20111018

Available from: 2011-10-18 Created: 2011-10-18 Last updated: 2016-09-28Bibliographically approved

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Korzhavyi, Pavel A.Vitos, Levente

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