| Download | - View accepted manuscript: Consecutive Peierls distortions and high-pressure phase transitions in YH3 (PDF, 846 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.81.140104 |
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| Author | Search for: Yao, Yansun1; Search for: Klug, Dennis D.1 |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | High-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. |
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| Publication date | 2010-04-12 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 17673504 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 49c4cee4-1aad-458e-be5f-20909600b3b6 |
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| Record created | 2011-04-01 |
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| Record modified | 2020-04-17 |
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