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).
 
Citation proposal
. Chemical potentials of liquid iron mixtures at ICB conditions and of solid ferropericlase at CMB conditions (NERC grant NE/M000990/1). https://metadata.bgs.ac.uk/geonetwork/srv/api/records/84993ac7-6a63-2d00-e054-002128a47908

Simple

Date ( Creation )
2018
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607436

  Principal investigator

  Point of contact

Maintenance and update frequency
notApplicable notApplicable
GEMET - INSPIRE themes
  • Geology
BGS Thesaurus of Geosciences
  • Earth core
Keywords
  • NERC_DDC
Access constraints
otherRestrictions Other restrictions
Use constraints
otherRestrictions Other restrictions
Other constraints
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.
Other constraints
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
Metadata language
English English
Topic category
  • Geoscientific information

Reference System Information

No information provided.
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  • ()

OnLine resource
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item126476  
Hierarchy level
nonGeographicDataset Non geographic dataset
Other
non geographic dataset

Conformance result

Date ( Publication )
2011
Explanation
See the referenced specification
Pass
false

Conformance result

Date ( Publication )
2010-12-08
Explanation
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
Pass
false
Statement
Density functional theory runs performed on several supercomputing services

gmd:MD_Metadata

File identifier
84993ac7-6a63-2d00-e054-002128a47908   XML
Metadata language
English English
Hierarchy level
nonGeographicDataset Non geographic dataset
Hierarchy level name
non geographic dataset
Date stamp
2021-01-14
Metadata standard name
UK GEMINI
Metadata standard version
2.3

  Point of contact

Dataset URI
http://data.bgs.ac.uk/id/dataHolding/13607436
 
 

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