Elastic properties of CaCO_3 high pressure phases from first principles |
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Affiliation: | 1.CEA Key Laboratory of Earthquake Prediction (Institute of Earthquake Science), China Earthquake Administration (CEA), Beijing 100036, China;2.National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;3.Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China;4.Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029, China |
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Abstract: | Elastic properties of three high pressure polymorphs of CaCO3 are investigated based on first principles calculations. The calculations are conducted at 0 GPa-40 GPa for aragonite, 40 GPa-65 GPa for post-aragonite, and 65 GPa-150 GPa for the P21/c-h-CaCO3 structure, respectively. By fitting the third-order Birch-Murnaghan equation of state (EOS), the values of bulk modulus K0 and pressure derivative K0' are 66.09 GPa and 4.64 for aragonite, 81.93 GPa and 4.49 for post-aragonite, and 56.55 GPa and 5.40 for P21/c-h-CaCO3, respectively, which are in good agreement with previous experimental and theoretical data. Elastic constants, wave velocities, and wave velocity anisotropies of the three high-pressure CaCO3 phases are obtained. Post-aragonite exhibits 25.90%-32.10% VP anisotropy and 74.34%-104.30% VS splitting anisotropy, and P21/c-h-CaCO3 shows 22.30%-25.40% VP anisotropy and 42.81%-48.00% VS splitting anisotropy in the calculated pressure range. Compared with major minerals of the lower mantle, CaCO3 high pressure polymorphs have low isotropic wave velocity and high wave velocity anisotropies. These results are important for understanding the deep carbon cycle and seismic wave velocity structure in the lower mantle. |
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Keywords: | CaCO3 elastic properties wave velocity anisotropy first principles |
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