Ab initio investigation into the elasticity of ultrahigh-pressure phases of SiO2 |
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| Authors: | Arnaud Metsue Taku Tsuchiya |
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| Institution: | (1) Geodynamics Research Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama 790-8577, Japan |
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| Abstract: | In this study, we report the elastic properties of three ultrahigh-pressure phases of SiO2: pyrite, cotunnite and Fe2P types between 300 and 1,500 GPa calculated by means of the density functional ab initio method. It is generally thought
that materials tend to be more compact and isotropic with increasing pressure. These three ultrahigh-pressure phases of silica
are mechanically stable in the investigated pressure range according to the Born criteria, while the cotunnite and Fe2P types are unstable at lower pressure. The elastic azimuthal anisotropy of these ultrahigh-pressure phases of silica shows
that all the structures counterintuitively have considerable anisotropies even at multimegabar pressures. Among the three
investigated structures, the cotunnite type of SiO2 is the most elastically anisotropic phase due to a soft compression along the b axis combined with a large distortion of the polyhedrons that make the structure. This might also be related to its thermodynamic
unfavorability compared to the Fe2P type under extreme pressure condition. The bond property analyses clearly show that the Si–O bond remains an ionic-covalent
mixed bond even at multimegabar pressures with an invariable ionicity with pressure. This argument can explain the monotonously
pressure dependence of the elastic anisotropy in the case of pyrite, while the changes in the velocity distribution patterns
out of the thermodynamic instability range largely contribute to those of the cotunnite and Fe2P types. |
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