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题名:
First-principles study of high-pressure stability, structure, and elasticity of FeS2 polymorphs
作者: Liu Shanqi; Li Yongbing; Yang Junli; Tian Huiquan; Zhu BJ(朱伯靖); Shi Yaolin
刊名: Physics and Chemistry of Minerals
出版日期: 2014-03
卷号: 41, 期号:3, 页码:189-196
DOI: 10.1007/s00269-013-0637-x
学科分类: 地球科学::固体地球物理学
收录类别: SCI
通讯作者: Li Yongbing, Email: yongbingli@ucas.ac.cn
关键词: Pyrite ; Marcasite ; First-principles ; High pressure ; Elastic properties
英文摘要: 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
原文出处: 查看原文
ISSN号: 0342-1791
文章类型: Article
研究领域[WOS]: Materials Science ; Mineralogy
类目[WOS]: Materials Science, Multidisciplinary ; Mineralogy
关键词[WOS]: LECTRONIC-STRUCTURE ; PYRITE FES2 ; THERMODYNAMIC PROPERTIES ; ATOMISTIC SIMULATION ; PHASE-TRANSITION ; IRON SULFIDE ; MARCASITE ; CRYSTALS ; APPROXIMATION ; CONSTANTS
WOS记录号: WOS:000331653800004
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内容类型: 期刊论文
URI标识: http://ir.ynao.ac.cn/handle/114a53/12318
Appears in Collections:非本单位_期刊论文

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作者单位: Key Laboratory of Computational Geodynamics, CAS, University of Chinese Academy of Sciences, Beijing 100049, China

Recommended Citation:
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.
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