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Title: Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.
Authors:
; ;  [1]
  1. Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)
Publication Date:
OSTI Identifier:
22269227
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BCC LATTICES; DISPERSIONS; ELECTRONIC STRUCTURE; INTERACTIONS; LIQUIDS; L-S COUPLING; PHONONS; SOLIDS; TEMPERATURE DEPENDENCE; TRANSITION TEMPERATURE; URANIUM; ZIRCONIUM