Water Partitioning between Liquid Iron and Silicate Melt at High Pressure and High Temperature

Dataset title	Water Partitioning between Liquid Iron and Silicate Melt at High Pressure and High Temperature
Dataset creators	Yunguo Li, University College London
Dataset theme	Geoscientific Information
Dataset abstract	The partitioning coefficients of water between iron and silicate melts at 20, 50, 90 and 135 gigapascals (corresponding to 2800, 3500, 3900 and 4200 kelvin) were calculated by using ab initio molecular dynamics and thermodynamic integration techniques. The Gibbs free energy of a series of iron and silicate melts with different concentrations of H₂/H₂O were calculated. Then the chemical potentials of H₂/H₂O were derived from the concentration dependent Gibbs free energies at each pressure and temperature. The partitioning coefficients can be calculated by equating the chemical potential of H₂/H₂O in iron and silicate melts. The Weeks-Chandler-Andersen (WCA) system with established thermodynamics was used as the reference.
Dataset content dates	01/09/2018 - 17/01/2020
Dataset spatial coverage	Not applicable
Dataset supply format	VASP raw outputs
Dataset language	English-United Kingdom
Dataset discovery metadata record	Discovery Link to the dataset's BGS Discovery Metadata record
Dataset publisher	British Geological Survey
Dataset publication date	30th January 2020
Dataset digital object identifier(DOI)	10.5285/d0677edf-c987-497d-aae8-23bf22ef774d
Dataset citation text	Li, Y. (2020): Water Partitioning between Liquid Iron and Silicate Melt at High Pressure and High Temperature. British Geological Survey. (Dataset). https://dx.doi.org/10.5285/d0677edf-c987-497d-aae8-23bf22ef774d
Constraints and terms of use	This data set is available under Open Government Licence, subject to the following acknowledgement accompanying any reproduced materials: "Contains data supplied by permission of the Natural Environment Research Council [YEAR]".
Access the dataset	https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item132265
Further information	Further information can be found in the paper: Y. Li, L. Vočadlo, T. Sun. and J. P. Brodholt, The Earth's core as a reservoir of water. Submitted.