Articles | Volume 11, issue 3
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
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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,, 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,, 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,, 2018. a, b, c
Short summary
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.