Chemical potentials of liquid iron mixtures at ICB conditions and of solid ferropericlase at CMB conditions (NERC grant NE/M000990/1)

This dataset contains VASP runs performed on several supercomputing services (ARCHER, Monsoon, Thomas and Grace in the UK; Eos in the USA) to calculate the chemical potentials of liquid iron mixtures and solid ferropericlase at Earth's core conditions using density functional theory. Data are available for the chemical potentials of iron in MgFeO and oxygen in liquid FeSiO. These data were used to calculate the partitioning of oxygen between ferropericlase and Earth's liquid core and to analyse the chemical boundary layer above the CMB. The present grant also supported work regarding the homogeneous solid nucleation in iron and iron-oxygen mixtures at Earth's core conditions when dealing with the core paradox. Classical nucleation theory data and results from VASP runs and classical molecular dynamics runs performed on ARCHER and Eos (Oak Ridge, USA) are also included in the uploaded dataset. In addition, the present grant also supported research on the dynamics and evolution of the Earth's core, together with a study confirming the saturation of electrical resistivity of solid iron at Earth’s core conditions (these data were uploaded as part of a previous NERC Grant, NE/H02462X/1). Further details can be found in Davies, Pozzo and Alfe’ (2018, in press); Davies et al. (2018); Pozzo and Alfe’ (2016); Davies et al. (2015).
non geographic dataset - non geographic dataset
Geoscientific information
GEMET - INSPIRE themes: BGS Thesaurus of Geosciences:
Earth core
creation: 2018
2015 - 2018
University College London
Prof Dario Alfe
Kathleen Lonsdale Building, Gower Street, London, WWC1E 6BT
email: not available
Role: principal investigator
University College London
Dr Monica Pozzo
Kathleen Lonsdale Building, Gower Street, London, WC1E 6BT
email: not available
Role: point of contact

Data Quality

Density functional theory runs performed on several supercomputing services
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services


The copyright of materials derived from the British Geological Survey's work is vested in the Natural Environment Research Council [NERC]. No part of this work may be reproduced or transmitted in any form or by any means, or stored in a retrieval system of any nature, without the prior permission of the copyright holder, via the BGS Intellectual Property Rights Manager. Use by customers of information provided by the BGS, is at the customer's own risk. In view of the disparate sources of information at BGS's disposal, including such material donated to BGS, that BGS accepts in good faith as being accurate, the Natural Environment Research Council (NERC) gives no warranty, expressed or implied, as to the quality or accuracy of the information supplied, or to the information's suitability for any use. NERC/BGS accepts no liability whatever in respect of loss, damage, injury or other occurence however caused.
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Metadata about metadata

British Geological Survey
Bowie,Joanne H
Environmental Science Centre,Keyworth, NOTTINGHAM, NG12 5GG, United Kingdom
tel: +44 115 936 3100
Role: point of contact

Coupled Resource