| DOI | Trouver le DOI : https://doi.org/10.1063/1.4944086 |
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| Auteur | Rechercher : Majumdar, Arnab; Rechercher : Klug, Dennis D.1; Rechercher : Yao, Yansun |
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| Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
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| Format | Texte, Article |
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| Sujet | High pressure; Aluminium; Phase transitions; Crystal structure; Density functional theory |
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| Résumé | First principles calculations identified a phase transition in aluminium triiodide (AlI₃) and predicted its physical and spectroscopic properties under high pressure conditions. A high pressure monoclinic phase is predicted to exist above 1.3 GPa accompanied with a coordination change of aluminium resulting from a transformation from the ambient pressure 4-coordinated primitive monoclinic phase with space group P2₁/c to the monoclinic 6-coordinated structure with space group C2/m. Density functional phonon calculations predicted its dynamical and mechanical stability. Infrared effective charge intensities and Raman scattering tensors were obtained to characterize its spectroscopic properties. First-principles metadynamics simulations were employed to reconstruct this phase transition and provide the mechanism details for energetically favourable path from the ambient pressureP2₁/cstructure to the predicted C2/mstructure. |
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| Date de publication | 2016-03-24 |
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| Maison d’édition | AIP Publishing |
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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 | 23000082 |
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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 | aef4c174-bfe9-43fe-bce9-7609a617a6e6 |
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| Enregistrement créé | 2016-06-02 |
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| Enregistrement modifié | 2020-03-16 |
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