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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
Source PublicationPhysics and Chemistry of Minerals
2014-03
Volume41Issue:3Pages:189-196
DOI10.1007/s00269-013-0637-x
Indexed BySCI
KeywordPyrite Marcasite First-principles High Pressure Elastic Properties
Abstract

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.

Funding ProjectNational Science and Technology Planning Project[2011BAB03B09]
Funding OrganizationNational Science and Technology Planning Project[2011BAB03B09]
Language英语
Subject Area固体地球物理学
MOST Discipline Catalogue理学 ; 理学::地球物理学
SubtypeArticle
PublisherSPRINGER
Publication Place233 SPRING ST, NEW YORK, NY 10013 USA
ISSN0342-1791
URL查看原文
WOS IDWOS:000331653800004
WOS Research AreaMaterials Science ; Mineralogy
WOS SubjectMaterials Science, Multidisciplinary ; Mineralogy
WOS KeywordLECTRONIC-STRUCTURE ; PYRITE FES2 ; THERMODYNAMIC PROPERTIES ; ATOMISTIC SIMULATION ; PHASE-TRANSITION ; IRON SULFIDE ; MARCASITE ; CRYSTALS ; APPROXIMATION ; CONSTANTS
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ynao.ac.cn/handle/114a53/12318
Collection个人在本单位外知识产出
Corresponding AuthorLi Yongbing
AffiliationKey Laboratory of Computational Geodynamics, CAS, University of Chinese Academy of Sciences, Beijing 100049, China
Recommended Citation
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,&Shi Yaolin.(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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