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First-principles calculations of sulphur isotope fractionation in MX2 minerals, with M = Fe, Co, Ni and X-2 = AsS, SbS

文献类型：期刊论文

作者Liu, Shanqi1,2; Li, Yongbing2; Gong, Hujun3; Chen, Caiyun2; Liu, Jianming4; Shi, Yaolin2
刊名CHEMICAL GEOLOGY
出版日期2016-11-01
卷号441页码:204-211
关键词Sulpharsenides Sulphantimonides S isotope fractionation First-principles DFPT
DOI10.1016/j.chemgeo.2016.08.026
文献子类Article
英文摘要Iron, Co and Ni are first row transition metals and are all able to combine with S, As, and Sb to form disulphides, sulpharsenides and sulphantimonides, respectively, all of which exhibit substitutions of metal and metalloid elements in their structures. As an important tracer in the geochemistry of ore deposits, S isotope fractionation in sulphides can be used to analyse the ore-forming process and the source of ore-forming elements. However, there have been few studies of S isotope fractionation in sulpharsenides and sulphantimonides. Studying the isotope fractionation of the various members of this structural group can provide systematic information regarding S isotope fractionation in transition metal disulphides, sulpharsenides and sulphantimonides. In this paper, the S isotope fractionation parameters for Fe, Co and Ni sulpharsenides and sulphantimonides were calculated using first-principles methods based on density functional theory in the temperature range of 0-1000 degrees C. Our calculations show that the order of heavy S isotope enrichment is arsenopyrite > cobaltite > gudmundite > costibite > gersdorffite > ullmannite. For sulphides with the same anion pair, the main factor affecting S isotope fractionation is the metal-sulphur bond strength. For most of the sulphides studied in this paper, S isotope fractionation arising from substitution of metalloid elements is much smaller than that of metal elements. (C) 2016 Elsevier B.V. All rights reserved.
WOS关键词DENSITY-FUNCTIONAL THEORY ; MASSIVE SULFIDE DEPOSIT ; CRYSTAL-STRUCTURE ; PYRITE FES2 ; INTERATOMIC DISTANCES ; COBALTIAN ULLMANNITE ; EQUILIBRIUM SILICON ; CENTRAL SWEDEN ; ARSENOPYRITE ; MARCASITE
WOS研究方向Geochemistry & Geophysics
语种英语
WOS记录号WOS:000384057800016
资助机构Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes(Y552013Y00) ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes(Y552013Y00) ; Key Project of National Science Foundation of China(41530315) ; Key Project of National Science Foundation of China(41530315) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes(Y552013Y00) ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes(Y552013Y00) ; Key Project of National Science Foundation of China(41530315) ; Key Project of National Science Foundation of China(41530315) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
源URL[http://ir.iggcas.ac.cn/handle/132A11/53345]  
专题地质与地球物理研究所_中国科学院矿产资源研究重点实验室
作者单位1.Sun Yat Sen Univ, Sch Earth Sci & Geol Engn, Guangzhou 510275, Guangdong, Peoples R China
2.Univ Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
3.Northwest Univ, Dept Geol, Inst Cenozo Geol & Environm, State Key Lab Continental Dynam, Xian 710069, Peoples R China
4.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,Gong, Hujun,et al. First-principles calculations of sulphur isotope fractionation in MX2 minerals, with M = Fe, Co, Ni and X-2 = AsS, SbS[J]. CHEMICAL GEOLOGY,2016,441:204-211.
APA Liu, Shanqi,Li, Yongbing,Gong, Hujun,Chen, Caiyun,Liu, Jianming,&Shi, Yaolin.(2016).First-principles calculations of sulphur isotope fractionation in MX2 minerals, with M = Fe, Co, Ni and X-2 = AsS, SbS.CHEMICAL GEOLOGY,441,204-211.
MLA Liu, Shanqi,et al."First-principles calculations of sulphur isotope fractionation in MX2 minerals, with M = Fe, Co, Ni and X-2 = AsS, SbS".CHEMICAL GEOLOGY 441(2016):204-211.

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来源：地质与地球物理研究所

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