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

作者：Majumdar Arnab; Klug Dennis D; Yao Yansun^*

来源：Journal of Chemical Physics, 2016, 144(12): 124507.

DOI：10.1063/1.4944086

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 P2(1)/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 pressure P2(1)/c structure to the predicted C2/m structure.

• 出版日期2016-3-28
• 单位Canadian Light Source; Saskatoon; Saskatchewan