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

doi:10.1088/1674-1056/acb915

中国物理B ›› 2023, Vol. 32 ›› Issue (7): 79101-079101.doi: 10.1088/1674-1056/acb915

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

Li-Li Fan(范莉莉)¹, Xun Liu(刘勋)¹, Chang Gao(高畅)¹, Zhong-Li Liu(刘中利)², Yan-Li Li(李艳丽)¹, and Hai-Jun Huang(黄海军)^1,†

1 School of Science, Wuhan University of Technology, Wuhan 430070, China;
2 School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

收稿日期:2022-09-14 修回日期:2022-12-25 接受日期:2023-02-06 出版日期:2023-06-15 发布日期:2023-06-28
通讯作者: Hai-Jun Huang E-mail:hjhuang@whut.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 41904085, 41874103, and 42274124).

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

Li-Li Fan(范莉莉)¹, Xun Liu(刘勋)¹, Chang Gao(高畅)¹, Zhong-Li Liu(刘中利)², Yan-Li Li(李艳丽)¹, and Hai-Jun Huang(黄海军)^1,†

1 School of Science, Wuhan University of Technology, Wuhan 430070, China;
2 School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

Received:2022-09-14 Revised:2022-12-25 Accepted:2023-02-06 Online:2023-06-15 Published:2023-06-28
Contact: Hai-Jun Huang E-mail:hjhuang@whut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 41904085, 41874103, and 42274124).

摘要/Abstract

摘要： 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.

关键词: iron carbide, phase stability, thermoelastic properties, sound velocities, inner core

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.

Key words: iron carbide, phase stability, thermoelastic properties, sound velocities, inner core

中图分类号: (Equations of state)

91.60.Fe

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[J]. 中国物理B, 2023, 32(7): 79101-079101.

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

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

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