Thermodynamic properties of Pu-O-H compounds and alloys from density functional theory
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 (Refereed)
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.
, MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS, ISSN 0272-9172 ; 807
Materials Engineering Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-43823ISI: 000225038400018ScopusID: 2-s2.0-12844273601ISBN: 1-55899-752-0OAI: oai:DiVA.org:kth-43823DiVA: diva2:448837
27th Symposium on Scientific Basis for Nuclear Waste Management Location: Kalmar, SWEDEN Date: JUN 15-19, 2003
QC 201110182011-10-182011-10-182016-09-28Bibliographically approved