1. Pressure-induced phase transformation in β-eucryptite: An X-ray diffraction and density functional theory study
- Author
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Sukriti Manna, Yachao Chen, Badri Narayanan, Cristian V. Ciobanu, Zhongwu Wang, and Ivar E. Reimanis
- Subjects
010302 applied physics ,Diffraction ,Condensed Matter - Materials Science ,Materials science ,Rietveld refinement ,Mechanical Engineering ,Metals and Alloys ,02 engineering and technology ,Symmetry group ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Crystallography ,Materials Science(all) ,Mechanics of Materials ,visual_art ,Phase (matter) ,0103 physical sciences ,X-ray crystallography ,Tetrahedron ,visual_art.visual_art_medium ,General Materials Science ,Density functional theory ,Ceramic ,0210 nano-technology - Abstract
Certain alumino-silicates display exotic properties enabled by their framework structure made 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.
- Published
- 2016