| DOI | Resolve DOI: https://doi.org/10.1063/1.4944086 |
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| Author | Search for: Majumdar, Arnab; Search for: Klug, Dennis D.1; Search for: Yao, Yansun |
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| Name affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | High pressure; Aluminium; Phase transitions; Crystal structure; Density functional theory |
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| Abstract | 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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| Publication date | 2016-03-24 |
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| Publisher | AIP Publishing |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 23000082 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction |
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| Record identifier | aef4c174-bfe9-43fe-bce9-7609a617a6e6 |
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| Record created | 2016-06-02 |
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| Record modified | 2020-03-16 |
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