First-principles calculations of high pressure and temperature properties of Fe7C3

doi:10.1088/1674-1056/acb915

Abstract Eckstrom-adcock iron carbide (Fe₇C₃) is considered to be the main constituent of the Earth's inner core due to its low shear wave velocity. However, the crystal structure of Fe₇C₃ remains controversial and its thermoelastic properties are not well constrained at high temperature and pressure. Based on the first-principles simulation method, we calculate the relative phase stability, equation of state, and sound velocity of Fe₇C₃ under core condition. The results indicate that the orthorhombic phase of Fe₇C₃ is stable under the core condition. While Fe₇C₃ does reproduce the low shear wave velocity and high Poisson's ratio of the inner core, its compressional wave velocity and density are 12% higher and 6% lower than those observed in seismic data, respectively. Therefore, we argue that carbon alone cannot completely explain the thermal properties of the inner core and the inclusion of other light elements may be required.

Keywords: iron carbide phase stability thermoelastic properties sound velocities inner core

Received: 14 September 2022
Revised: 25 December 2022
Accepted manuscript online: 06 February 2023

PACS:

91.60.Fe

(Equations of state)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 41904085, 41874103, and 42274124).

Corresponding Authors: Hai-Jun Huang
E-mail: hjhuang@whut.edu.cn

Cite this article:

Li-Li Fan(范莉莉), Xun Liu(刘勋), Chang Gao(高畅), Zhong-Li Liu(刘中利), Yan-Li Li(李艳丽), and Hai-Jun Huang(黄海军) First-principles calculations of high pressure and temperature properties of Fe₇C₃ 2023 Chin. Phys. B 32 079101

[1] Hirose K, Labrosse S and Hernlund J 2013 Annu. Rev. Earth Pl. Sci. 41 657
[2] Wood B J 1993 Earth. Planet. Sci. Lett. 117 593
[3] Wood B J, Li J and Shahar A 2013 Rev. Mineral. Geochem. 75 231
[4] Chen B, Li Z and Zhang D 2014 Proc. Natl Acad. Sci. USA 111 17755
[5] Prescher C, Dubrovinsky L, Bykova E, Kupenko I, Glazyrin K, Kantor A, McCammon C, Mookherjee M, Nakajima Y and Miyajima N 2015 Nat. Geosci. 8 220
[6] Liu J, Lin J F, Prakapenka V, Prescher C and Yoshino T 2016 Geophys. Res. Lett. 43 12415
[7] Herbstein F H and Snyman J A 1964 Inorg. Chem. 3 894
[8] Barinov V A, Tsurin V A and Surikov V T 2010 Phys. Metals Metallogr. 110 474
[9] Bouchard J 1967 Ann. Chim. 2 353
[10] Nakajima Y, Takahashi E, Sata N, Nishihara Y, Hirose K, Funakoshi K and Ohishi Y 2011 Am. Mineral. 96 1158
[11] Fang C M, Van Huis M A and Zandbergen H W 2009 Phys. Rev. B 80 224108
[12] Raza, Z, Shulumba N, Caffrey N M, Dubrovinsky L and Abrikosov I A 2015 Phys. Rev. B 91 214112
[13] Litasov K D, Rashchenko S V, Shmakov A N, Palyanov Y N and Sokol A G 2015 J. Alloys Compd. 628 102
[14] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[15] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Blöchl P E 1994 Phys. Rev. B 50 17953
[17] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[18] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[19] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[20] Liu Z L 2015 Comput. Phys. Commun. 191 150
[21] Wang V, Liang Y Y, Kawazeo Y and Geng W T 2018 arXiv: 1806.04285 [cond-mat.mes-hall]
[22] Wang V, Xu N, Liu J C, Tang G and Geng W T 2021 Comput. Phys. Commun. 267 108033
[23] Hinuma Y, Pizzi G, Kumagai Y, Oba F and Tanaka I 2017 Comput. Mater. Sci. 128 140
[24] Voigt W 1910 Lehrbuch der Kristallphysik (Leipzig: Teubner and Walsh J B) p. 12
[25] Simmons G and Wang H 1971 Single Crystal Elastic Constants and Calculated Aggregate Progress: A Handbook (Cambridge: MIT Press) p. 35
[26] Mookherjee M, Nakajima Y, Steinle-Neumann G, Glazyrin K, Wu X, Dubrovinsky L, McCammon C and Chumakov A 2011 J. Geophys. Res. Solid Earth 116 B04201
[27] Li Y, Vočadlo L, Brodholt J and Wood I G 2016 J. Geophys. Res. Solid Earth 121 5828
[28] Lai X, Zhu F, Liu J, Zhang D, Hu Y, Finkelstein G J, Dera P and Chen B 2018 Am. Mineral. 103 1568
[29] Chen B, Gao L, Lavina B, Dera P, Alp E, Zhao J and Li J 2012 Geophys. Res. Lett. 39 L18301
[30] Ghosh P S, Ali K, Vineet A, Voleti A and Arya A 2017 J. Alloys Compd. 726 989
[31] Murnaghan F D 1944 Proc. Natl Acad. Sci. USA 30 244
[32] Dewaele A, Loubeyre P, Occelli F, Mezouar M, Dorogokupets P I and Torrent M 2006 Phys. Rev. Lett. 97 215504
[33] Dziewonski A M and Anderson D L 1981 Phys. Earth. Planet. In. 25 297
[34] Das T, Chatterjee S, Ghosh S and Saha-Dasgupta T 2017 Geophys. Res. Lett. 44 8776
[35] Huang H J, Fan L L, Liu X, Xu F, Wu Y, Yang G, Leng C W, Wang Q S, Weng J D, Wang X, Cai L C and Fei Y W 2022 Nat. Commun. 13 1
[36] Liu J, Li J and Ikuta D 2016 J. Geophys. Res. Solid Earth 121 1514
[37] Liu Z L, Cai L C, Chen X R, Wu Q and Jing F Q 2009 J. Phys-Condens. Mat. 21 095408
[38] Fei Y, Murphy C, Shibazaki Y, Shahar A and Huang H 2016 Geophys. Res. Lett. 43 6837
[39] Huang Y Q, Hou M Q, Gan B, Li X H, He D W, Jiang G, Zhang Y J and Liu Y 2022 J. Geophys. Res. Solid Earth 127 e2021JB023645
[40] McDonough W F 2003 Treat. Geochem. 2 547
[41] Pamato M G, Li Y, Antonangeli D, Miozzi F, Morard G, Wood I G, Vočadlo L, Brodholt J P and Mezouar M 2020 JJ. Geophys. Res. Solid Earth 125 e2020JB020159

[1]	Formation of quaternary all-d-metal Heusler alloy by Co doping fcc type Ni₂MnV and mechanical grinding induced B2-fcc transformation Lu Peng(彭璐), Qiangqiang Zhang(张强强), Na Wang(王娜), Zhonghao Xia(夏中昊), Yajiu Zhang(张亚九),Zhigang Wu(吴志刚), Enke Liu(刘恩克), and Zhuhong Liu(柳祝红). Chin. Phys. B, 2023, 32(1): 017102.
[2]	High-pressure structure and elastic properties of tantalum single crystal: First principles investigation Jian-Bing Gu(顾建兵), Chen-Ju Wang(王臣菊), Wang-Xi Zhang(张旺玺), Bin Sun(孙斌), Guo-Qun Liu(刘国群), Dan-Dan Liu(刘丹丹), Xiang-Dong Yang(杨向东). Chin. Phys. B, 2016, 25(12): 126103.
[3]	Synthesis and thermoelectric properties of Mn-doped AgSbTe₂ compounds Zhang He (张贺), Luo Jun (骆军), Zhu Hang-Tian (朱航天), Liu Quan-Lin (刘泉林), Liang Jing-Kui (梁敬魁), Li Jing-Bo (李静波), Liu Guang-Yao (刘广耀). Chin. Phys. B, 2012, 21(10): 106101.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

First-principles calculations of high pressure and temperature properties of Fe7C3

Cite this article:

Online attention

First-principles calculations of high pressure and temperature properties of Fe₇C₃