| Téléchargement | - Voir le manuscrit accepté : Consecutive Peierls distortions and high-pressure phase transitions in YH3 (PDF, 846 Kio)
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| DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevB.81.140104 |
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| Auteur | Rechercher : Yao, Yansun1; Rechercher : Klug, Dennis D.1 |
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| Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Résumé | 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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| Date de publication | 2010-04-12 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 17673504 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 49c4cee4-1aad-458e-be5f-20909600b3b6 |
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| Enregistrement créé | 2011-04-01 |
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| Enregistrement modifié | 2020-04-17 |
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