DOI: 10.1002/2015GL064522
论文题名: Stability and properties of liquid CO2 at high pressure and high temperature: Implications for electrical conductivities in Earth's lower mantle
作者: Wu M. ; Tse J.S. ; Pan Y.
刊名: Geophysical Research Letters
ISSN: 0094-9446
EISSN: 1944-9177
出版年: 2015
卷: 42, 期: 14 起始页码: 5820
结束页码: 5827
语种: 英语
英文关键词: carbon dioxide
; dissociation
; mantle
; metallization
; molten structure
Scopus关键词: Calculations
; Carbon dioxide
; Dissociation
; Metallizing
; Metals
; Molecular dynamics
; Oxygen
; Earth's lower mantle
; Electrical conductivity
; Electron delocalization
; First principles molecular dynamics
; High pressure and high temperature
; High temperature and high pressure
; Mantle
; Molten structure
; Orbits
; carbon dioxide
; electrical conductivity
; high pressure
; high temperature
; mantle
; molecular analysis
; planetary landform
英文摘要: Carbon dioxide (CO2), one of the most important planetary materials, has been the subject of extensive experimental and theoretical studies. However, the stabilities and properties of CO2 at high pressures and temperatures relevant to Earth's mantle and core remain controversial. We have studied the molten structures of CO2-V with first-principles molecular dynamic calculations at 60GPa and different temperatures. The formation of oxygen molecules in the melt is consistent with experimental observations. In particular, the melting transition is accompanying by metallization. The metallic behavior is shown to originate from electron delocalization between oxygen via the overlap of the π orbitals from the dissociated oxygen-rich species. Metallic molten CO2 is a potential candidate to explain the high conductivities of the Earth's lower mantle. Furthermore, theoretical results do not support the existence of the proposed ionic solid phase of CO2 at high temperature and high pressure. © 2015. American Geophysical Union. All Rights Reserved. URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84938990232&doi=10.1002%2f2015GL064522&partnerID=40&md5=555b38e29dc976708cea91f83550c4bd
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/9061
Appears in Collections: 科学计划与规划 气候变化与战略
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作者单位: College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, China
Recommended Citation:
Wu M.,Tse J.S.,Pan Y.. Stability and properties of liquid CO2 at high pressure and high temperature: Implications for electrical conductivities in Earth's lower mantle[J]. Geophysical Research Letters,2015-01-01,42(14).