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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
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.
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- Copyright © Materials Research Society 2004