Elastic properties of CaCO3 high pressure phases from first principles

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

中国物理B ›› 2017, Vol. 26 ›› Issue (8): 89101-089101.doi: 10.1088/1674-1056/26/8/089101

• GEOPHYSICS, ASTRONOMY, AND ASTROPHYSICS • 上一篇下一篇

Elastic properties of CaCO₃ high pressure phases from first principles

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

收稿日期:2017-01-03 修回日期:2017-04-28 出版日期:2017-08-05 发布日期:2017-08-05
通讯作者: Hong Liu E-mail:liuhong_2006@hotmail.com
基金资助:
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).

Elastic properties of CaCO₃ high pressure phases from first principles

Dan Huang(黄丹)¹, Hong Liu(刘红)^1,2, Ming-Qiang Hou(侯明强)³, Meng-Yu Xie(谢梦雨)⁴, Ya-Fei Lu(鹿亚飞)¹, Lei Liu(刘雷)¹, Li Yi(易丽)¹, Yue-Ju Cui(崔月菊)¹, Ying Li(李营)^1,2, Li-Wei Deng(邓力维)⁴, Jian-Guo Du(杜建国)¹

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

Received:2017-01-03 Revised:2017-04-28 Online:2017-08-05 Published:2017-08-05
Contact: Hong Liu E-mail:liuhong_2006@hotmail.com
About author:0.1088/1674-1056/26/8/
Supported by:
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).

摘要/Abstract

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 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.

关键词: CaCO₃, elastic properties, wave velocity anisotropy, first principles

Abstract:

Key words: CaCO₃, elastic properties, wave velocity anisotropy, first principles

中图分类号: (Elasticity, fracture, and flow)

91.60.Ba

62.50.-p (High-pressure effects in solids and liquids) 87.19.rd (Elastic properties)

黄丹, 刘红, 侯明强, 谢梦雨, 鹿亚飞, 刘雷, 易丽, 崔月菊, 李营, 邓力维, 杜建国. Elastic properties of CaCO₃ high pressure phases from first principles[J]. 中国物理B, 2017, 26(8): 89101-089101.

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[J]. Chin. Phys. B, 2017, 26(8): 89101-089101.

参考文献 49

[1]	Becker H and Altherr R 1992 Nature 358 745
[2]	Keppler H, Wiedenbeck M and Shcheka S S 2003 Nature 424 414
[3]	Kerrick D M and Connolly J A 2001 Nature 411 293
[4]	Brenker F E, Vollmer C, Vincze L, Vekemans B, Szymanski A, Janssens K, Szaloki I, Nasdala L, Joswig W and Kaminsky F 2007 Earth Planet. Sci. Lett. 260 1
[5]	Kaminsky F, Wirth R, Matsyuk S, Schreiber A and Thomas R 2009 Mineral. Mag. 73 797
[6]	Dasgupta R and Hirschmann M M 2010 Earth Planet. Sci. Lett. 298 1
[7]	Salje E and Viswanathan K 1976 Contrib. Mineral. Petrol. 55 55
[8]	Wolf G, Königsberger E, Schmidt H, Königsberger L C and Gamsjäger H 2000 J. Therm. Anal. Calorim. 60 463
[9]	Ivanov B A and Deutsch A 2002 Phys. Earth Planet. In. 129 131
[10]	Catalli K and Williams Q 2005 Am. Mineral. 90 1679
[11]	Jamieson J C 1953 J. Chem. Phys. 21 1385
[12]	Boettcher A and Wyllie P 1968 J. Geol. 76 314
[13]	Suito K, Namba J, Horikawa T, Taniguchi Y, Sakurai N, Kobayashi M, Onodera A, Shimomura O and Kikegawa T 2001 Am. Mineral. 86 997
[14]	Ono S, Kikegawa T, Ohishi Y and Tsuchiya J 2005 Am. Mineral. 90 667
[15]	Oganov A R, Glass C W and Ono S 2006 Earth Planet. Sci. Lett. 241 95
[16]	Ono S, Kikegawa T and Ohishi Y 2007 Am. Mineral. 92 1246
[17]	Pickard C J and Needs R J 2014 Phys. Rev. B 91 104101
[18]	Liu B, Wang X J and Bu X Y 2016 Acta Phys. Sin. 65 126102 (in Chinese)
[19]	Yu Y, Liu D J, Wu R X 2016 Acta Phys. Sin. 65 027101 (in Chinese)
[20]	Lu Q, Zhang H Y, Cheng Y, Cheng X Y and Ji G F 2016 Chin. Phys. B 25 348
[21]	Wang J F, Fu X N, Zhang X D, Wang J T, Li X D and Jiang Z Y 2016 Chin. Phys. B 25 086302
[22]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[23]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[24]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25]	Nielsen O H and Martin R M. 1983 Phys. Rev. Lett. 50 697
[26]	Mariani M, Sharp N D and Walmsley S H 1996 Chem. Phys. 204 1
[27]	Watt J P 1979 J. Appl. Phys. 50 6290
[28]	Dickens B and Bowen J 1971 J. Res. Natl. Bur. Stand. A Phys. Chem. 75 27
[29]	Li Y, Zou Y, Chen T, Wang X, Qi X, Chen H, Du J and Li B 2015 Am. Mineral. 100 2323
[30]	Fisler D K, Gale J D and Cygan R T 2000 Am. Mineral. 85 217
[31]	Martens R, Rosenhauer M and Gehlen K 1982 High-Pressure Researches in Geoscience (Stuttgart: Schreyer W Education) pp. 215-222
[32]	Martinez I, Zhang J and Reeder R J 1996 Am. Mineral. 81 611
[33]	Liu L G, Chen C C, Lin C C and Yang Y J 2005 Phys. Chem. Miner. 32 97
[34]	Musgrave M J 1970 J. Crystal Acoustics (Boca Raton: Holden-Day) p. 288
[35]	Ono S, Ito E and Katsura T 2001 Earth Planet. Sci. Lett. 190 57
[36]	Hirose K, Takafuji N, Sata N and Ohishi Y 2005 Earth Planet. Sci. Lett. 237 239
[37]	Akaogi M, Hamada Y, Suzuki T, Kobayashi M and Okada M 1999 Phys. Earth Planet. In. 115 67
[38]	Maruyama S, Santosh M and Zhao D 2007 Gondwana Res. 11 7
[39]	Yang J, Mao Z, Lin J F and Prakapenka V B 2014 Earth Planet. Sci. Lett. 392 292
[40]	Sanchez-Valle C, Ghosh S and Rosa A D 2011 Geophys. Res. Lett. 38 422
[41]	Wenk H R, Speziale S, McNamara A and Garnero E 2006 Earth Planet. Sci. Lett. 245 302
[42]	Marquardt H and Garnero E J 2009 Science 324 224
[43]	Liu Z J, Duan S Q, Yan J, Sun X W, Zhang C R and Chu Y D 2010 Solid State Commun. 150 943
[44]	Wu Y, Yang J, Wu X, Song M, Yoshino T, Zhai S, Qin S, Huang H and Lin J F 2016 J. Geophy. Res. Solid Earth 121 5696
[45]	Murakami M, Sinogeikin S V, Hellwig H, Bass J D and Li J 2007 Earth Planet. Sci. Lett. 256 47
[46]	Tsuchiya T 2011 Phys. Earth Planet. In. 188 142
[47]	Taku T, Jun T, Koichiro U and Wentzcovitch R M 2004 Geophys. Res. Lett. 31 189
[48]	Dai L, Kudo Y, Hirose K, Murakami M, Asahara Y, Ozawa H, Ohishi Y and Hirao N 2013 Phys. Chem. Miner. 40 195
[49]	Dziewonski A M and Anderson D L 1981 Phys. Earth Planet. In. 25 297

Elastic properties of CaCO₃ high pressure phases from first principles

Elastic properties of CaCO₃ high pressure phases from first principles

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