High pressure structural changes in aluminium triiodide: a first principles study

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1063/1.4944086
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Name affiliation
  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
Journal titleThe Journal of Chemical Physics
ISSN0021-9606
1089-7690
Volume144
Issue12
Article number124507
SubjectHigh pressure; Aluminium; Phase transitions; Crystal structure; Density functional theory
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.
Publication date
PublisherAIP Publishing
LanguageEnglish
Peer reviewedYes
NPARC number23000082
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Record created2016-06-02
Record modified2020-03-16
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