Articles | Volume 11, issue 3
Solid Earth, 11, 767–789, 2020
https://doi.org/10.5194/se-11-767-2020

Special issue: Exploring new frontiers in fluids processes in subduction...

Solid Earth, 11, 767–789, 2020
https://doi.org/10.5194/se-11-767-2020

Research article 05 May 2020

Research article | 05 May 2020

Yttrium speciation in subduction-zone fluids from ab initio molecular dynamics simulations

Johannes Stefanski and Sandro Jahn

Related subject area

Subject area: Tectonic plate interactions, magma genesis, and lithosphere deformation at all scales | Editorial team: Geochemistry, mineralogy, petrology, and volcanology | Discipline: Petrology
Tracing fluid transfers in subduction zones: an integrated thermodynamic and δ18O fractionation modelling approach
Alice Vho, Pierre Lanari, Daniela Rubatto, and Jörg Hermann
Solid Earth, 11, 307–328, https://doi.org/10.5194/se-11-307-2020,https://doi.org/10.5194/se-11-307-2020, 2020
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Post-entrapment modification of residual inclusion pressure and its implications for Raman elastic thermobarometry
Xin Zhong, Evangelos Moulas, and Lucie Tajčmanová
Solid Earth, 11, 223–240, https://doi.org/10.5194/se-11-223-2020,https://doi.org/10.5194/se-11-223-2020, 2020
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Anatomy of the magmatic plumbing system of Los Humeros Caldera (Mexico): implications for geothermal systems
Federico Lucci, Gerardo Carrasco-Núñez, Federico Rossetti, Thomas Theye, John Charles White, Stefano Urbani, Hossein Azizi, Yoshihiro Asahara, and Guido Giordano
Solid Earth, 11, 125–159, https://doi.org/10.5194/se-11-125-2020,https://doi.org/10.5194/se-11-125-2020, 2020
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Alkali basalt from the Seifu Seamount in the Sea of Japan: post-spreading magmatism in a back-arc setting
Tomoaki Morishita, Naoto Hirano, Hirochika Sumino, Hiroshi Sato, Tomoyuki Shibata, Masako Yoshikawa, Shoji Arai, Rie Nauchi, and Akihiro Tamura
Solid Earth, 11, 23–36, https://doi.org/10.5194/se-11-23-2020,https://doi.org/10.5194/se-11-23-2020, 2020
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Magmatic sulfides in high-potassium calc-alkaline to shoshonitic and alkaline rocks
Ariadni A. Georgatou and Massimo Chiaradia
Solid Earth, 11, 1–21, https://doi.org/10.5194/se-11-1-2020,https://doi.org/10.5194/se-11-1-2020, 2020
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Cited articles

Ague, J. J.: Element mobility during regional metamorphism in crustal and subduction zone environments with a focus on the rare earth elements (REE), Am. Mineral., 102, 1796–1821, https://doi.org/10.2138/am-2017-6130, 2017. a, b, c, d
Alt, J. C., Shanks, W. C., and Jackson, M. C.: Cycling of sulfur in subduction zones: The geochemistry of sulfur in the Mariana Island Arc and back-arc trough, Earth Planet. Sc. Lett., 119, 477–494, https://doi.org/10.1016/0012-821X(93)90057-G, 1993. a
Anderson, G.: Thermodynamics of Natural Systems, Cambridge University Press, Cambridge, 2 Edn., 198–233, 2009. a
Anderson, G. M. and Crerar, D. A.: Thermodynamics in Geochemistry: The Equilibrium Model, Oxford University Press, New York, 1st Edn., 555 pp., 1993. a
Aranovich, L. and Safonov, O.: Halogens in High-Grade Metamorphism, in: The Role of Halogens in Terrestrial and Extraterrestrial Geochemical Processes, edited by: Harlov, D. E. and Aranovich, L., Springer International Publishing, Cham, 713–757, https://doi.org/10.1007/978-3-319-61667-4_11, 2018. a, b, c
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The capacity of aqueous fluids to mobilize rare Earth elements is closely related to their molecular structure. In this study, first-principle molecular dynamics simulations are used to investigate the complex formation of yttrium with chloride and fluoride under subduction-zone conditions. The simulations predict that yttrium–fluoride complexes are more stable than their yttrium–chloride counterparts but likely less abundant due to the very low fluoride ion concentration in natural systems.