Pressure-induced phase transformation in β-eucryptite: An X-ray diffraction and density functional theory study
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چکیده
Article history: Received 17 March 2016 Accepted 2 May 2016 Available online 24 May 2016 Certain alumino-silicates display exotic properties enabled by their framework structuremade of corner-sharing tetrahedral rigid units. Using in situ diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced transformation of β eucryptite, a prototypical alumino-silicate that undergoes a phase transformation at moderate pressures. The atomic structure and symmetry group of the new pressure-stabilized phase has not yet been reported. Based on density functional theory studies and Rietveld analysis of XRD patterns, we find that the new phase belongs to the Pna2 1 space group and report its atomic structure. Furthermore,we discover two other possible pressure-stabilized polymorphs, P1c1 and Pca2 1. © 2016 Elsevier Ltd. All rights reserved.
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تاریخ انتشار 2016