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Cohesive Properties of PuGa Alloys

Published online by Cambridge University Press:  01 February 2011

Gregory Robert ,
Catherine Colinet ,
Bruno Siberchicot  and
Alain Pasturel
Gregory Robert
Affiliation:
Département de Physique Théorique et Appliquée, BP 12, 91680 Bruyères-le-Chatel, France
Catherine Colinet
Affiliation:
Laboratoire de Thermodynamique et Physico-Chimie Métallurgiques, CNRS/INPG/UJF, ENSEEG, B.P.75, 38402 Saint Martin d'Hères, France
Bruno Siberchicot
Affiliation:
Département de Physique Théorique et Appliquée, BP 12, 91680 Bruyères-le-Chatel, France
Alain Pasturel
Affiliation:
Laboratoire de Physique et Modélisation des Milieux Condensés, BP 166 CNRS, 38042 Grenoble-cedex09, France
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Abstract

We present results on the structural stability of PuGa alloys based on the local spin-density approximation and including non-local corrections to the exchange-correlation functional. We use the projector augmented wave (PAW) method to calculate the formation energies of five intermediate phases. The stability of the δ solid solution is analysed using selected supercells for total energy caclulations. Cluster variation calculations in the tetrahedron approximation are performed to study the effect of composition and of finite temperature on the ordering phenomena in the δ solid solution. The Pu-rich part of the Pu-Ga phase diagram is computed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 802: Symposium DD – Actinides - Basic Science, Applications, and Technology , 2003 , DD6.4
Copyright
Copyright © Materials Research Society 2004

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