DOI: 10.1002/grl.50582
论文题名: The effect of Si and S on the stability of bcc iron with respect to tetragonal strain at the Earth's inner core conditions
作者: Cui H. ; Zhang Z. ; Zhang Y.
刊名: Geophysical Research Letters
ISSN: 0094-8880
EISSN: 1944-8611
出版年: 2013
卷: 40, 期: 12 起始页码: 2958
结束页码: 2962
语种: 英语
英文关键词: body centered cubic
; Earth's inner core
; first principles
; Phase stability
; tetragonal strain
; thermodynamic integration
Scopus关键词: Ab initio calculations
; Body-centered cubic
; Crystalline structure
; Earth's inner cores
; First principles
; First-principles molecular dynamics
; Thermodynamic integration
; Thermodynamic integration techniques
; Calculations
; Iron
; Iron compounds
; Molecular dynamics
; Phase stability
; Seismology
; Crystal structure
; crystal structure
; high temperature
; inner core
; iron
; phase transition
; silicon
; strain rate
; sulfur
; temperature effect
; thermodynamic property
英文摘要: The Earth's inner core is primarily composed of iron, but the stable crystalline structure of iron under core conditions still remains uncertain. The body-centered cubic (bcc) phase has been suggested as a possible candidate to explain the observed seismic complexity, but its stability at core conditions is highly disputed. In this study, we utilized thermodynamic integration techniques based on extensive first-principles molecular dynamics simulations to analyze the combining effects of high temperature and impurities on the stability of bcc structure with respect to tetragonal strain. According to our simulations, a small amount of Si/S permitted by seismological data at high temperature increases the stability of the bcc structure at high pressure, but not enough to achieve complete stability. This means the bcc-structured iron is highly unlikely to present in the Earth's inner core. Key Points Stability of iron phase in the inner core was considered We perform ab-initio calculation to obtain the free energy The bcc phase should be ruled out ©2013. American Geophysical Union. All Rights Reserved. URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84880536179&doi=10.1002%2fgrl.50582&partnerID=40&md5=60278ff944172d9e91033fae0f666465
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/6144
Appears in Collections: 气候减缓与适应
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作者单位: Key Laboratory of the Earth's Deep Interior, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029, China
Recommended Citation:
Cui H.,Zhang Z.,Zhang Y.. The effect of Si and S on the stability of bcc iron with respect to tetragonal strain at the Earth's inner core conditions[J]. Geophysical Research Letters,2013-01-01,40(12).