mobileMenu


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.