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Equilibrium inter-mineral titanium isotope fractionation: Implication for high-temperature titanium isotope geochemistry
Wang, Wenzhong1; Huang, Shichun2; Huang, Fang3; Zhao, Xinmiao4; Wu, Zhongqing1,5
2020-01-15
Source PublicationGEOCHIMICA ET COSMOCHIMICA ACTA
ISSN0016-7037
Volume269Pages:540-553
AbstractEquilibrium Ti isotope fractionation factors among major Ti-bearing minerals are critical for understanding Ti isotope fractionation during magmatic processes. We use the first-principles calculations based on the density functional theory (DFT) to obtain Ti isotope reduced partition function ratios (10(3)ln beta of Ti-49/Ti-47) in a series of important Ti-bearing minerals, including Ti-doped clinopyroxene, orthopyroxene, olivine, and pyrope, geikielite-ilmenite solid solutions, and rutile. There is a large variation in our calculated 10(3)ln beta, which are linearly correlated to their Ti force constants, a parameter related to the average Ti-O bond length and the Ti valence state. Among all studied minerals, silicates with Ti4+ occupying the tetrahedral Si site have the highest 10(3)ln beta, and rutile has the lowest 10(3)ln beta. The valence state also significantly controls the 10(3)ln beta. Typically, Ti3+-doped silicates have lower 10(3)ln beta than those of Ti4+-doped silicates. At the natural abundance levels, the 10(3)ln beta of Ti-Si(4+)-doped and Ti-Mg(3+)-doped (Ti3+ occupying the Mg site) silicate minerals show no concentration effect. That is, their 10(3)ln beta do not vary with their Ti4+ and Ti3+ contents, respectively. In contrast, the 10(3)ln beta of geikielite-ilmenite solutions significantly decrease with increasing Fe/(Fe + Mg) ratio. Our calculations predict no significant Ti isotope fractionation among Ti-Si(4+)-doped clinopyroxene, orthopyroxene, olivine, and pyrope (<0.08 % at 1200 K), whereas the 10(3)ln alpha between geikielite-ilmenite solutions and Ti-Si(4+)-doped clinopyroxene ranges from similar to-0.67 parts per thousand to -0.49 parts per thousand at 1200 K, supporting the hypothesis that Fe-Ti oxides are important fractionating Ti isotopes during magma differentiation. Finally, the large equilibrium Ti isotope fractionation between geikielite-ilmenite solutions and clinopyroxene suggests that Ti isotopes can be used as a thermometer with precision comparable to that of elemental geothermometer. (C) 2019 Elsevier Ltd. All rights reserved.
KeywordTi isotopes First-principle calculations Fe-Ti oxides Silicate minerals Equilibrium fractionation factors Magma differentiation
DOI10.1016/j.gca.2019.11.008
Funding OrganizationChinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF
WOS Keyword1ST-PRINCIPLES CALCULATIONS ; SUBSTITUTION MECHANISMS ; ORTHO-PYROXENE ; SOLAR-SYSTEM ; HUBBARD-U ; CALCIUM ; TI ; OXYGEN ; HETEROGENEITY ; CHEMISTRY
Language英语
Funding ProjectChinese Academy of Sciences[XDB18000000] ; Natural Science Foundation of China[41590621] ; Natural Science Foundation of China[41473011] ; Natural Science Foundation of China[41721002] ; 111 Project ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; NSF[EAR-1524387]
Funding OrganizationChinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; 111 Project ; 111 Project ; 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 ; NSF ; NSF
WOS Research AreaGeochemistry & Geophysics
WOS SubjectGeochemistry & Geophysics
WOS IDWOS:000502332400028
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iggcas.ac.cn/handle/132A11/95867
Collection岩石圈演化国家重点实验室
Corresponding AuthorWang, Wenzhong; Wu, Zhongqing
Affiliation1.Univ Sci & Technol China, Sch Earth & Space Sci, Lab Seismol & Phys Earths Interior, Hefei 230026, Anhui, Peoples R China
2.Univ Nevada, Dept Geosci, Las Vegas, NV 89154 USA
3.Univ Sci & Technol China, Sch Earth & Space Sci, CAS Key Lab Crust Mantle Mat & Environm, Hefei 230026, Anhui, Peoples R China
4.Chinese Acad Sci, Inst Geol & Geophys, State Key Lab Lithospher Evolut, Beijing 100029, Peoples R China
5.CAS Ctr Excellence Comparat Plantel, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Wang, Wenzhong,Huang, Shichun,Huang, Fang,et al. Equilibrium inter-mineral titanium isotope fractionation: Implication for high-temperature titanium isotope geochemistry[J]. GEOCHIMICA ET COSMOCHIMICA ACTA,2020,269:540-553.
APA Wang, Wenzhong,Huang, Shichun,Huang, Fang,Zhao, Xinmiao,&Wu, Zhongqing.(2020).Equilibrium inter-mineral titanium isotope fractionation: Implication for high-temperature titanium isotope geochemistry.GEOCHIMICA ET COSMOCHIMICA ACTA,269,540-553.
MLA Wang, Wenzhong,et al."Equilibrium inter-mineral titanium isotope fractionation: Implication for high-temperature titanium isotope geochemistry".GEOCHIMICA ET COSMOCHIMICA ACTA 269(2020):540-553.
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