First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs

doi:10.1127/ejm/2018/0030-2785

CORC > 地质与地球物理研究所 > 中国科学院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

	First-principles investigation of the effect of crystal structure on sulfur isotope fractionation in sulfide polymorphs
	Liu, Shanqi 1; Li, Yongbing 2; Liu, Jie 1; Gao, Tian 2; Guo, Yang 2; Liu, Jianming 3; Shi, Yaolin 2
刊名	EUROPEAN JOURNAL OF MINERALOGY
	2018-11-01
卷号	30 期号:6 页码:1047-1061
关键词	sulfide S isotope fractionation polymorphic transformation first-principles DFPT
ISSN号	0935-1221
DOI	10.1127/ejm/2018/0030-2785
英文摘要	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.
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
WOS关键词	ANHARMONIC THERMAL VIBRATIONS ; EQUILIBRIUM SILICON ; MANTLE XENOLITHS ; FLUID INCLUSION ; PYRITE FES2 ; S-ISOTOPE ; OXYGEN ; SPHALERITE ; ARAGONITE ; MINERALS
WOS研究方向	Mineralogy
语种	英语
出版者	E SCHWEIZERBARTSCHE VERLAGSBUCHHANDLUNG
WOS记录号	WOS:000452788000001
资助机构	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
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/90303]
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
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
推荐引用方式 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.