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First-principles study of sulfur isotope fractionation in sulfides

文献类型：期刊论文

作者Liu, Shanqi1; Li, Yongbing1; Tian, Huiquan1; Yang, Junli1; Liu, Jianming2; Shi, Yaolin1
刊名EUROPEAN JOURNAL OF MINERALOGY
出版日期2014-12-01
卷号26期号:6页码:717-725
关键词S isotopes isotope fractionations first-principles DFPT
ISSN号0935-1221
DOI10.1127/ejm/2014/0026-2407
文献子类Article
英文摘要Isotope fractionation parameters for sulfur have been calculated using first-principles methods based on density-functional perturbation theory for sphalerite, galena, alabandite, greenockite and cinnabar in the temperature range of 0-1000 degrees C. For comparison, the 10(3) ln alpha value between sphalerite and galena, which appears to be well determined, is also calculated, and a good agreement between this calculation and other results is found. The calculations show that the order of heavy isotope enrichment is sphalerite > cinnabar > greenockite > alabandite > galena. The reduced partition function ratios of S-33/S-32, S-36/S-32 in the temperature range of 0-1000 degrees C are also calculated, and there exists a fixed proportion relation between sulfur isotope S-32, S-33, S-34 and S-36 in the calculated five sulfides, which can be expressed as delta S-34 = 1: 940 delta S-33 and delta S-36 = 1.891 delta S-34, in agreement with previously published relationships.
WOS关键词DENSITY-FUNCTIONAL THEORY ; GENERALIZED GRADIENT APPROXIMATION ; PHONON DISPERSIONS ; INFRARED-SPECTRUM ; LATTICE-DYNAMICS ; ELEMENTAL SULFUR ; MINERALS ; SYSTEMS ; GALENA ; SPHALERITE
WOS研究方向Mineralogy
语种英语
WOS记录号WOS:000346619100003
出版者E SCHWEIZERBARTSCHE VERLAGSBUCHHANDLUNG
资助机构National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09) ; National Science and Technology Planning 23 Project(2011BAB03B09)
源URL[http://ir.iggcas.ac.cn/handle/132A11/84800]  
专题中国科学院地质与地球物理研究所
通讯作者Li, Yongbing
作者单位1.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,Tian, Huiquan,et al. First-principles study of sulfur isotope fractionation in sulfides[J]. EUROPEAN JOURNAL OF MINERALOGY,2014,26(6):717-725.
APA Liu, Shanqi,Li, Yongbing,Tian, Huiquan,Yang, Junli,Liu, Jianming,&Shi, Yaolin.(2014).First-principles study of sulfur isotope fractionation in sulfides.EUROPEAN JOURNAL OF MINERALOGY,26(6),717-725.
MLA Liu, Shanqi,et al."First-principles study of sulfur isotope fractionation in sulfides".EUROPEAN JOURNAL OF MINERALOGY 26.6(2014):717-725.

入库方式： OAI收割

来源：地质与地球物理研究所

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