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First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs
Liu, Shanqi1; Li, Yongbing2; Liu, Jie1; Gao, Tian2; Guo, Yang2; Liu, Jianming3; Shi, Yaolin2
2018-11-01
发表期刊EUROPEAN JOURNAL OF MINERALOGY
ISSN0935-1221
卷号30期号:6页码:1047-1061
摘要In order to study the effect of crystal structure on S isotope fractionation properties of sulfide polymorphs, the reduced partition function ratios of S-34/S-32 (10(3)ln beta(34-32)) for FeS2, CoAsS, ZnS, CdS and MnS polymorphs are calculated in the present study. Our calculations show that 10(3)ln beta(34-32) decreases in the order of pyrite > marcasite > cobaltite > alloclasite > sphalerite approximate to wurtzite > gamma-MnS > hawleyite approximate to greenockite > alabandite. The S coordination number exerts a strong influence on the equilibrium partitioning of S isotopes in these sulfides, and there exist significant S isotope fractionations between the sulfides with different S coordination numbers (CNS), such as alabandite (CNS = 6) and other sulfides (e.g., FeS2, CoAsS, ZnS and CdS polymorphs) (CNS = 4). There is a broad negative correlation between the average bond lengths of all the bonds formed by S and 10(3)ln beta(34-32) values. The compactness of atom packing plays an important role in determining S isotope fractionation properties of sulfides, and S-34 generally tends to concentrate in the phases with higher atomic packing factor (APF). The linear correlation between APF and 10(3)ln beta(34-32) can predict the change of 10(3)ln beta(34-32) with increasing pressure, but pressure has a negligible effect on S isotope fractionation factors between sulfides.
关键词sulfide S isotope fractionation polymorphic transformation first-principles DFPT
DOI10.1127/ejm/2018/0030-2785
资助者Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects
关键词[WOS]ANHARMONIC THERMAL VIBRATIONS ; EQUILIBRIUM SILICON ; MANTLE XENOLITHS ; FLUID INCLUSION ; PYRITE FES2 ; S-ISOTOPE ; OXYGEN ; SPHALERITE ; ARAGONITE ; MINERALS
语种英语
资助项目Fundamental Research Funds for the Central Universities[17lgpy46] ; National Natural Science Foundation of China[41604071] ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes[Y552013Y00] ; Key Project of National Natural Science Foundation of China[41530315] ; DREAM project of MOST of China[2016YFC 0600401] ; Three Big Constructions - Supercomputing Application Cultivation Projects
资助者Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Special Fund for Scientific Cooperation Research between University of Chinese Academy of Sciences and Institutes ; Key Project of National Natural Science Foundation of China ; Key Project of National Natural Science Foundation of China ; DREAM project of MOST of China ; DREAM project of MOST of China ; Three Big Constructions - Supercomputing Application Cultivation Projects ; Three Big Constructions - Supercomputing Application Cultivation Projects
WOS研究方向Mineralogy
WOS类目Mineralogy
WOS记录号WOS:000452788000001
出版者E SCHWEIZERBARTSCHE VERLAGSBUCHHANDLUNG
引用统计
文献类型期刊论文
条目标识符http://ir.iggcas.ac.cn/handle/132A11/90303
专题矿产资源研究院重点实验室
通讯作者Li, Yongbing
作者单位1.Sun Yat Sen Univ, Sch Earth Sci & Engn, Guangzhou 510275, Guangdong, Peoples R China
2.Univ Chinese Acad Sci, Key Lab Computat Geodynam, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Mineral Resources, Beijing 100029, Peoples R China
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GB/T 7714
Liu, Shanqi,Li, Yongbing,Liu, Jie,et al. First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs[J]. EUROPEAN JOURNAL OF MINERALOGY,2018,30(6):1047-1061.
APA Liu, Shanqi.,Li, Yongbing.,Liu, Jie.,Gao, Tian.,Guo, Yang.,...&Shi, Yaolin.(2018).First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs.EUROPEAN JOURNAL OF MINERALOGY,30(6),1047-1061.
MLA Liu, Shanqi,et al."First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs".EUROPEAN JOURNAL OF MINERALOGY 30.6(2018):1047-1061.
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