Free energy calculations of noble-gas containing liquid iron and silicate melt (NERC Grant NE/S01134X/1)

Free energy calculations of noble-gas containing liquid iron and silicate melts at 50 GPa (3500 K) and 135 GPa (4200 K). The chemical potentials of noble gases can be obtained from these calculations. The Gibbs free energy of a series of iron and silicate melts with different concentrations of He were calculated. Then the chemical potentials of He can be derived from the concentration dependent Gibbs free energies. The chemical potentials of Ne, Ar, Kr and Xe were calculated by using the alchemical free energy method, where one He was converted to Ne, Ar, Kr or Xe gradually.

Date (Creation): 2021-03-18

Identifier: http://data.bgs.ac.uk/id/dataHolding/13607735

Originator

University College London - Yunguo Li ( Department of Earth Sciences )

Gower Street , London , WC1E 6BT ,

Principal investigator

University College London - Professor L Vocadlo ( Earth Sciences )

Gower Street , London , WC1E 6BT ,

Distributor

British Geological Survey - Enquiries

Point of contact

British Geological Survey - Enquiries

Maintenance and update frequency: notApplicable notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

BGS Thesaurus of Geosciences

Rare gases
Citable Data
NGDC Deposited Data

dataCentre

Keywords

NERC_DDC

Access constraints: otherRestrictions Other restrictions

Other constraints: licenceOGL

Other constraints: Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

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: EnglishEnglish

Topic category

Geoscientific information

Begin date: 2020-01-01

End date: 2021-03-19

Reference System Information

No information provided.

Distribution format

VASP raw outputs ()

Distributor

British Geological Survey - Enquiries

OnLine resource: Data ( WWW:DOWNLOAD-1.0-http--download )

OnLine resource: Citation Information - Digital Object Identifier (DOI) ( WWW:LINK-1.0-http--related )

Hierarchy level: nonGeographicDataset Non geographic dataset

Other: non geographic dataset

Conformance result

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

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: No

Statement: Thermodynamic integration were used in combination with ab initio molecular dynamics to calculate the noble gas chemical potentials. Details of the method can be found in the publication associated with this dataset.