First-principles elastic constants and phonons of delta-Pu

P. Söderlind, A. Landa, B. Sadigh, L. Vitos, Andrei Ruban

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Abstract

Elastic constants and zone-boundary phonons of delta-plutonium have been calculated within the density-functional theory. The paramagnetic state of delta-Pu 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 (C-44/C-') of delta-Pu is reproduced by this theoretical model. Also the recently measured phonons for delta-Pu compare relatively well with their theoretical counterpart at the zone boundaries.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume70
Issue number14
Pages (from-to)144103
ISSN0163-1829
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

Keywords

  • PRESSURES
  • APPROXIMATION
  • AUGMENTED-WAVE METHOD
  • BRILLOUIN-ZONE
  • ALLOYS
  • PHASE-STABILITY
  • AB-INITIO
  • SPECIAL POINTS
  • PSEUDOPOTENTIALS
  • PLUTONIUM

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