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Elastic properties of CaCO3 high pressure phases from first principles

文献类型：期刊论文

作者Huang, Dan1; Liu, Hong1,2; Hou, Ming-Qiang3; Xie, Meng-Yu4; Lu, Ya-Fei1; Liu, Lei1; Yi, Li1; Cui, Yue-Ju1; Li, Ying1,2; Deng, Li-Wei4
刊名CHINESE PHYSICS B
出版日期2017-08-01
卷号26期号:8
关键词CaCO3 elastic properties wave velocity anisotropy first principles
ISSN号1674-1056
DOI10.1088/1674-1056/26/8/089101
文献子类Article
英文摘要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 P2(1)/c-h-CaCO3 structure, respectively. By fitting the third-order Birch-Murnaghan equation of state (EOS), the values of bulk modulus K-0 and pressure derivative K-0' 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 P2(1)/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 P2(1)/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.
WOS关键词SUBDUCTED BASALTIC CRUST ; LOWER-MANTLE ; CRYSTAL-STRUCTURE ; HIGH-TEMPERATURE ; ARAGONITE PHASE ; TRANSITION ; PEROVSKITE ; ANISOTROPY ; HETEROGENEITY ; MODEL
WOS研究方向Physics
语种英语
WOS记录号WOS:000407025500001
出版者IOP PUBLISHING LTD
资助机构National Natural Science Foundation of China(41174071 ; Institute of Earthquake Science, China Earthquake Administration (CEA)(2012IES0408 ; 41373060 ; 2014IES0407 ; 41374096 ; 2016IES0101) ; 41403099) ; National Natural Science Foundation of China(41174071 ; Institute of Earthquake Science, China Earthquake Administration (CEA)(2012IES0408 ; 41373060 ; 2014IES0407 ; 41374096 ; 2016IES0101) ; 41403099) ; National Natural Science Foundation of China(41174071 ; Institute of Earthquake Science, China Earthquake Administration (CEA)(2012IES0408 ; 41373060 ; 2014IES0407 ; 41374096 ; 2016IES0101) ; 41403099) ; National Natural Science Foundation of China(41174071 ; Institute of Earthquake Science, China Earthquake Administration (CEA)(2012IES0408 ; 41373060 ; 2014IES0407 ; 41374096 ; 2016IES0101) ; 41403099)
源URL[http://ir.iggcas.ac.cn/handle/132A11/61847]  
专题地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者Liu, Hong
作者单位1.CEA, Inst Earthquake Sci, CEA Key Lab Earthquake Predict, Beijing 100036, Peoples R China
2.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China
3.Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
4.Chinese Acad Sci, Inst Geol & Geophys, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Huang, Dan,Liu, Hong,Hou, Ming-Qiang,et al. Elastic properties of CaCO3 high pressure phases from first principles[J]. CHINESE PHYSICS B,2017,26(8).
APA Huang, Dan.,Liu, Hong.,Hou, Ming-Qiang.,Xie, Meng-Yu.,Lu, Ya-Fei.,...&Du, Jian-Guo.(2017).Elastic properties of CaCO3 high pressure phases from first principles.CHINESE PHYSICS B,26(8).
MLA Huang, Dan,et al."Elastic properties of CaCO3 high pressure phases from first principles".CHINESE PHYSICS B 26.8(2017).

入库方式： OAI收割

来源：地质与地球物理研究所

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