Elastic properties of CaCO3 high pressure phases from first principles

doi:10.1088/1674-1056/26/8/089101

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% V_P anisotropy and 74.34%-104.30% V_S splitting anisotropy, and P2₁/c-h-CaCO₃shows 22.30%-25.40% V_P anisotropy and 42.81%-48.00% V_S 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.

Keywords: CaCO₃ elastic properties wave velocity anisotropy first principles

Received: 03 January 2017
Revised: 28 April 2017
Accepted manuscript online:

PACS:	91.60.Ba	(Elasticity, fracture, and flow)
	62.50.-p	(High-pressure effects in solids and liquids)
	87.19.rd	(Elastic properties)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 41174071, 41373060, 41374096, and 41403099) and the Seismic Fund of Institute of Earthquake Science, China Earthquake Administration (CEA) (Grant Nos. 2012IES0408, 2014IES0407, and 2016IES0101).

Corresponding Authors: Hong Liu
E-mail: liuhong_2006@hotmail.com

About author: 0.1088/1674-1056/26/8/

Cite this article:

Dan Huang(黄丹), Hong Liu(刘红), Ming-Qiang Hou(侯明强), Meng-Yu Xie(谢梦雨), Ya-Fei Lu(鹿亚飞), Lei Liu(刘雷), Li Yi(易丽), Yue-Ju Cui(崔月菊), Ying Li(李营), Li-Wei Deng(邓力维), Jian-Guo Du(杜建国) Elastic properties of CaCO₃ high pressure phases from first principles 2017 Chin. Phys. B 26 089101

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Elastic properties of CaCO₃ high pressure phases from first principles