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Electronic structure calculations of δ-Pu based alloys

Published online by Cambridge University Press:  01 February 2011

Alex Landa ,
Per Söderlind  and
Andrei Ruban
Alex Landa
Affiliation:
Physics and Advanced Technologies Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, U.S.A.
Per Söderlind
Affiliation:
Physics and Advanced Technologies Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, U.S.A.
Andrei Ruban
Affiliation:
CAMP & Physics Department, Technical University of Denmark, DK-2800, Lyngby, Denmark
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Abstract

First-principles methods are employed to study the ground-state properties of δ-Pu-based alloys. The calculations show that an alloy component larger than δ-Pu has a stabilizing effect. Detailed calculations have been performed for the δ-Pu1−cAmc system. Calculated density of Pu-Am alloys agrees well with the experimental data. The paramagnetic → antiferromagnetic transition temperature (Tc) of δ-Pu100−cAmc alloys is calculated by the Monte-Carlo technique. By introducing Am into the system, one could lower Tc from 548 K (pure Pu) to 372 K (Pu70Am30). We also found that, contrary to pure Pu where this transition destabilizes δ-phase, Pu3Am compound remains stable in the antiferromagnetic phase that correlates with the recent discovery of the Curie-Weiss behavior of δ-Pu100−cAmc alloys at c ≥ 24 at. %.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 802: Symposium DD – Actinides - Basic Science, Applications, and Technology , 2003 , DD6.5
Copyright
Copyright © Materials Research Society 2004

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