Téléchargement | - Voir le manuscrit accepté : Stability of simple cubic calcium at high pressure: A first-principles study (PDF, 599 Kio)
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DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevB.82.094107 |
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Auteur | Rechercher : Yao, Yansun1; Rechercher : Martoňák, Roman; Rechercher : Patchkovskii, Serguei1; 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 | The origin of the temperature dependence of the stability of the simple cubic (sc) structure of Ca in the pressure range 32–109 GPa is investigated by the use of plane-wave density-functional calculations and first-principles molecular-dynamics (MD) simulations based on localized basis set method employed in the SIESTA code. Constant-pressure MD simulations are performed on the competing sc and I41 /amd structures in this pressure range. The results are analyzed to recover details of the structures and dynamics at 300 K of sc and the recently predicted 0 K lowest-enthalpy I41 /amd structure of Ca. The structure at 300 K appears to be an almost pure sc structure and not an average of sc and the lowest enthalpy I41 /amd structure. The stability of the I41 /amd structure at 0 K is suggested to partially result from differences in Coulombic core interactions. The enthalpy difference between I41 /amd and sc is much less at 300 K than at 0 K also indicates that the sc structure is becoming more stable with increasing temperature. |
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Date de publication | 2010-09-14 |
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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 | 17673493 |
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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 | 7f548fd4-3e4f-4a56-98af-ea49817a7d7d |
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Enregistrement créé | 2011-04-01 |
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Enregistrement modifié | 2020-04-17 |
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