Phase stability and elasticity of Sc2O3 at high pressure |
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| Authors: | Q. Zhang J. Yang X. Wu S. Qin |
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| Affiliation: | (1) Department of Geology and Geophysics, University of Minnesota, Minneapolis, MN 55455, USA;(2) Minnesota Supercomputing Institute and Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455, USA;(3) Interactive Research Center of Science, Tokyo Institute of Technology, Meguro-ku, Tokyo 152-8551, Japan |
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| Abstract: | An investigation into the high-pressure behavior of Sc2O3 was conducted using first-principle calculations based on density functional theory within the generalized gradient approximation. Nine candidate phases were considered and simulated, C-, B-, A-RES, Rh2O3(II), Gd2S3, U2S3, Al2Er3, corundum and PPv respectively. Our results demonstrate phase transitions of Sc2O3 from C- to B-RES phase at 15 GPa, then to Gd2S3 phase at 18 GPa. Elastic constants of Sc2O3 present softening from about 270 GPa to 337 GPa, associated with a semiconductor-to-metal crossover. The Gd2S3-type Sc2O3 is both mechanically and dynamical stable at least up to 302 GPa supported by the mechanically stable criteria and the phonon spectrum. |
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