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First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs
Liu Shanqi; Li Yongbing; Yang Junli; Tian Huiquan; Zhu BJ(朱伯靖); Shi Yaolin; Li Yongbing, Email: yongbingli@ucas.ac.cn
发表期刊Physics and Chemistry of Minerals
2014-03
卷号41期号:3页码:189-196
DOI10.1007/s00269-013-0637-x
收录类别SCI
关键词Pyrite Marcasite First-principles High Pressure Elastic Properties
摘要The pressure-dependent elastic properties of the Fe-S system are important to understand the dynamic properties of the Earth's interior. We have therefore undertaken a first-principles study of the structural and elastic properties of FeS2 polymorphs under high pressure using a method based on plane-wave pseudopotential density function theory. The lattice constants, elastic constants, zero-pressure bulk modulus, and its pressure derivative of pyrite are in good agreement with the previous experiments and theoretical approaches; the lattice constants of marcasite are also consistent with the available experimental data. Calculations of the elastic constants of pyrite and marcasite have been determined from 0 to 200 GPa. Based on the relationship between the calculated elastic constants and the pressure, which can provide the stability of mineral, it would appear that pyrite is stable, whereas marcasite is unstable when the pressure rises above 130 GPa. Static lattice energy calculations predict the marcasite-to-pyrite phase transition to occur at 5.4 GPa at 0 K.
项目资助者National Science and Technology Planning Project(2011BAB03B09)
语种英语
学科领域固体地球物理学
文章类型Article
ISSN0342-1791
URL查看原文
WOS记录号WOS:000331653800004
WOS研究方向Materials Science ; Mineralogy
WOS类目Materials Science, Multidisciplinary ; Mineralogy
关键词[WOS]LECTRONIC-STRUCTURE ; PYRITE FES2 ; THERMODYNAMIC PROPERTIES ; ATOMISTIC SIMULATION ; PHASE-TRANSITION ; IRON SULFIDE ; MARCASITE ; CRYSTALS ; APPROXIMATION ; CONSTANTS
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文献类型期刊论文
条目标识符http://ir.ynao.ac.cn/handle/114a53/12318
专题非本单位
通讯作者Li Yongbing, Email: yongbingli@ucas.ac.cn
作者单位Key Laboratory of Computational Geodynamics, CAS, University of Chinese Academy of Sciences, Beijing 100049, China
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GB/T 7714
Liu Shanqi,Li Yongbing,Yang Junli,et al. First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs[J]. Physics and Chemistry of Minerals,2014,41(3):189-196.
APA Liu Shanqi.,Li Yongbing.,Yang Junli.,Tian Huiquan.,Zhu BJ.,...&Li Yongbing, Email: yongbingli@ucas.ac.cn.(2014).First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs.Physics and Chemistry of Minerals,41(3),189-196.
MLA Liu Shanqi,et al."First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs".Physics and Chemistry of Minerals 41.3(2014):189-196.
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