| DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevLett.103.055503 |
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| Auteur | Rechercher : Yao, Yansun1; Rechercher : Klug, Dennis D.1; Rechercher : Sun, Jian1; Rechercher : Martonˇa´k, Roman |
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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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| Sujet | methacynamics method; anharmonic free-energy surface; enthalpy structures |
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| Résumé | High-pressure phase transformations of Ca are studied using the metadynamics method to explore the anharmonic free-energy surface, together with a genetic algorithm structural search method to identify lowest enthalpy structures. Disagreement between theory and experiment regarding the structure of Ca in the pressure range 32-119 GPa is partially resolved by the demonstration of different phase transition behavior at 300 K from that at low temperatures. A new lowest enthalpy I4(1)/amd structure is obtained with both methods with an estimated superconducting critical temperature in agreement with experiment. |
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| Date de publication | 2009-07-31 |
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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 | 16707017 |
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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 | d4ab5f32-2b2d-486d-9765-54464d099038 |
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| Enregistrement créé | 2011-02-15 |
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| Enregistrement modifié | 2020-04-16 |
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