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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.

Default

Identification info

Metadata Language
English (en)
Dataset Reference Date ()
2021-03-18
Identifier

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

 

University College London

-

Yunguo Li

(

Department of Earth Sciences

)

Gower Street

,

London

,

WC1E 6BT

,
 

University College London

-

Professor L Vocadlo

(

Earth Sciences

)

Gower Street

,

London

,

WC1E 6BT

,
 

British Geological Survey

-

Enquiries


 

British Geological Survey

-

Enquiries


Maintenance and update frequency
notApplicable
GEMET - INSPIRE themes
  • Geology
BGS Thesaurus of Geosciences
  • Rare gases

Keywords
  • NERC_DDC

Limitations on Public Access
otherRestrictions
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 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]"

Topic category
  • Geoscientific information
Begin date
2020-01-01
End date
2021-03-19
 

Spatial Reference System

No information provided.

Distribution Information

Data format
  • VASP raw outputs

    ()

Resource Locator
Data
Resource Locator
Digital Object Identifier (DOI)
Resource Locator
Data
Resource Locator
Digital Object Identifier (DOI)
 
Quality Scope
nonGeographicDataset
Other

non geographic dataset

Report

Dataset Reference Date ()
2011
Explanation

See the referenced specification

Degree

Report

Dataset Reference Date ()
2010-12-08
Explanation

See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

Degree
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.

Metadata

File identifier
c0175a72-5fda-39f0-e054-002128a47908 XML
Metadata Language
English (en)
Resource type
nonGeographicDataset
Hierarchy level name

non geographic dataset

Metadata Date
2023-01-23
Metadata standard name
UK GEMINI
Metadata standard version

2.3

 

British Geological Survey


Environmental Science Centre,Keyworth

,

NOTTINGHAM

,

NOTTINGHAMSHIRE

,

NG12 5GG

,

United Kingdom

+44 115 936 3100
 
 

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