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First-principles study of sulfur isotope fractionation in pyrite-type disulfides

文献类型：期刊论文

作者Liu, Shanqi1; Li, Yongbing1; Liu, Jianming2; Shi, Yaolin1
刊名AMERICAN MINERALOGIST
出版日期2015
卷号100期号:1页码:203-208
关键词Sulfur isotope fractionations disulfides pyrite first-principles DFPT
ISSN号0003-004X
DOI10.2138/am-2015-5003
文献子类Article
英文摘要The sulfides are an important group of minerals. As a geochemical tracer, the sulfur isotope fractionation in sulfides can be used to analyze the ore-forming process and the ore-forming material source. Fe, Co, Ni, and Mn are the first row transition metals, and pyrite (FeS2), cattierite (CoS2), vaesite (NiS2), and hauerite (MnS2) crystallize in the pyrite-type structure. However, there are few studies on the sulfur isotope fractionation in these disulfides. So studying the isotope fractionation between them provides the opportunity to examine the various members of a structural group in which only the metal atom is changed, thereby providing information that permits a systematic development of concepts regarding sulfur isotope fractionation in transition-metal disulfides. In the present paper, the sulfur isotope fractionation parameters for pyrite, cattierite, vaesite, and hauerite with the pyrite-type structure have been calculated using first-principles methods based on density functional theory in the temperature range of 0-1000 degrees C. The structure parameters of these four minerals and the vibration frequencies of pyrite are in good agreement with previous experimental values. The metal-sulfur distance increases in the order FeS2, CoS2, NiS2, and MnS2, the sulfur-sulfur distance decreases in the order FeS2, CoS2, MnS2, and NiS2, these two sequences agree with the experimental results. Our calculations show that the order of heavy isotope enrichment is pyrite > cattierite > vaesite > hauerite. It seems that the sulfur isotope fractionation in disulfides depends mainly on the metal-sulfur bonds.
WOS关键词DENSITY-FUNCTIONAL THEORY ; MULTIPLE SULFUR ; SULFIDE MINERALS ; LATTICE-DYNAMICS ; FES2 ; SYSTEMS ; GALENA ; COS2 ; SPHALERITE ; NIS2
WOS研究方向Geochemistry & Geophysics ; Mineralogy
语种英语
WOS记录号WOS:000347436600022
出版者MINERALOGICAL SOC AMER
资助机构National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09) ; National Science and Technology Planning Project(2011BAB03B09)
源URL[http://ir.iggcas.ac.cn/handle/132A11/87014]  
专题中国科学院地质与地球物理研究所
通讯作者Liu, Shanqi
作者单位1.Univ Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Mineral Resources, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Shanqi,Li, Yongbing,Liu, Jianming,et al. First-principles study of sulfur isotope fractionation in pyrite-type disulfides[J]. AMERICAN MINERALOGIST,2015,100(1):203-208.
APA Liu, Shanqi,Li, Yongbing,Liu, Jianming,&Shi, Yaolin.(2015).First-principles study of sulfur isotope fractionation in pyrite-type disulfides.AMERICAN MINERALOGIST,100(1),203-208.
MLA Liu, Shanqi,et al."First-principles study of sulfur isotope fractionation in pyrite-type disulfides".AMERICAN MINERALOGIST 100.1(2015):203-208.

入库方式： OAI收割

来源：地质与地球物理研究所

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