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

Data sets

CPMD code CPMD http://www.cpmd.org/

Visual Molecular Dynamics W. Humphrey, A. Dalke, and K. Schulten https://www.ks.uiuc.edu/Research/vmd/

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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.