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

Dataset description

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 Alfè (2018, in press); Davies et al. (2018); Pozzo and Alfè (2016); Davies et al. (2015).

Further information

For more information please contact:


Environmental Science Centre, Nicker Hill, Keyworth
NG12 5GG

Tel : +44 (0)115 936 3143
Fax :+44 (0)115 936 3276


Dataset details

Author(s) Prof Dario Alfe
Principal Investigator(s) Prof Dario Alfe
Earth Sciences
University College London
Language English
Curator British Geological Survey
Supply media/format Not available
Storage format Not available
Frequency of update not applicable
Start of capture {ts '2015-02-28 00:00:00'} Not known
End of capture {ts '2018-09-30 00:00:00'} 30th September 2018
Contact details
Department Enquiries
Organisation British Geological Survey
Address Environmental Science Centre, Nicker Hill, Keyworth
City Nottingham
County Nottinghamshire
Country United Kingdom
Postcode NG12 5GG
Telephone +44 (0)115 936 3143
Fax +44 (0)115 936 3276
Topic category code (ISO) geoscientificInformation (information pertaining to earth sciences)
Keyword source BGS Keyphrases
Spatial details
Spatial Reference System Not available
Dataset extent
Coverage (Lat/Long) North boundary : 
East boundary  : 
South boundary : 
West boundary  : 
Metadata language English
Metadata last updated 12th June 2019
Metadata standard compliance NERC profile of ISO19115:2003
Copyright and IPR
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.