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

doi:10.2138/am-2015-5003

	First-principles study of sulfur isotope fractionation in pyrite-type disulfides
	Liu, Shanqi 1; Li, Yongbing 1; Liu, Jianming 2; Shi, Yaolin 1
刊名	AMERICAN MINERALOGIST
	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.