Prediction of a bcc–hcp phase transition for Sn : a first-principles study

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DOIResolve DOI: http://doi.org/10.1016/j.ssc.2011.10.003
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TypeArticle
Journal titleSolid state communications
Volume151
Issue24
Pages18731876; # of pages: 4
AbstractThe high-pressure structural transformation of elemental Sn is studied using an ab initio density functional theory implementation of the metadynamics method that predicts with sufficient compression, Sn will transform from the bcc structure into an hcp structure. The low-free-energy pathway associated with this phase transition is characterized as the Burgers transition mechanism. The superconducting properties of Sn under pressure are also investigated. Both bcc and hcp structures of Sn exhibit very weak electron–phonon coupling and therefore would not sustain superconductivity at high pressure.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19709139
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Record identifier595e4531-8dd0-4e05-86ff-7f418415fcc8
Record created2012-03-28
Record modified2016-05-09
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