First-principles study of sulfur isotope fractionation in pyrite-type disulfides | |
Liu, Shanqi1; Li, Yongbing1; Liu, Jianming2; Shi, Yaolin1 | |
刊名 | AMERICAN MINERALOGIST
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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 |
DOI | 10.2138/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 |
出版者 | MINERALOGICAL SOC AMER |
WOS记录号 | WOS:000347436600022 |
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) |
内容类型 | 期刊论文 |
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. |
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