Consecutive Peierls distortions and high-pressure phase transitions in YH3

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.81.140104
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TypeArticle
Journal titlePhysical Review B: Condensed Matter and Materials Physics
Volume81
Issue14
Pages140104/1140104/4; # of pages: 4
AbstractHigh-pressure phase transformations in YH3 were investigated using the evolutionary algorithm for structural searches. A series of phase transformations are predicted with three lowest enthalpy phases identified. Two consecutive Peierls distortions within the hcp and fcc cells result into two low- pressure structures, the previously identified P3¯c1 structure and a predicted C2/m structure. The P3¯c1 structure transforms to a C2/m structure at 12 GPa and stabilizes to a fcc structure at 38 GPa. The predicted properties of the C2/m structure agree well with experimental observation. At 200 GPa, the fcc structure transforms to a hcp structure. At 214 GPa, a transformation analogous to a Burgers deformation becomes more favored in the hcp form and this results in a stable Cmcm structure.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number17673504
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Record identifier49c4cee4-1aad-458e-be5f-20909600b3b6
Record created2011-04-01
Record modified2016-05-09
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