First-principles elastic constants and phonons of δPu

P. Söderlind, A. Landa, B. Sadigh, L. Vitos, and A. Ruban
Phys. Rev. B 70, 144103 – Published 7 October 2004

Abstract

Elastic constants and zone-boundary phonons of δ-plutonium have been calculated within the density-functional theory. The paramagnetic state of δPu is modeled by disordered magnetism utilizing either the disordered local moment or the special quasirandom structure techniques. The anomalously soft C as well as a large anisotropy ratio (C44C) of δPu is reproduced by this theoretical model. Also the recently measured phonons for δPu compare relatively well with their theoretical counterpart at the zone boundaries.

  • Received 13 April 2004

DOI:https://doi.org/10.1103/PhysRevB.70.144103

©2004 American Physical Society

Authors & Affiliations

P. Söderlind, A. Landa, and B. Sadigh

  • Lawrence Livermore National Laboratory, University of California, P.O. Box 808, Livermore, California 94550

L. Vitos

  • Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden and Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary

A. Ruban

  • Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden and Center for Atomic-Scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Issue

Vol. 70, Iss. 14 — 1 October 2004

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