BGS Data Catalogue
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
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
,- Maintenance and update frequency
- notApplicable
- GEMET - INSPIRE themes
- BGS Thesaurus of Geosciences
-
-
Rare gases
-
- Keywords
-
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NERC_DDC
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- Limitations on Public Access
- otherRestrictions
- Other constraints
- licenceOGL
- 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
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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
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
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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
- 2023-05-24
- Metadata standard name
- UK GEMINI
- Metadata standard version
-
2.3
British Geological Survey
Environmental Science Centre,Keyworth
,NOTTINGHAM
,NOTTINGHAMSHIRE
,NG12 5GG
,United Kingdom
