Free energy calculations of noble-gas containing liquid iron and silicate melt
| Dataset title | Free energy calculations of noble-gas containing liquid iron and silicate melt |
|---|---|
| Dataset creators | Yunguo Li, University College London |
| Dataset theme | Geoscientific Information |
| Dataset abstract | 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. |
| Dataset content dates | 01/01/2020 – 19/03/2021 |
| Dataset spatial coverage | Not applicable |
| Dataset supply format | VASP raw outputs |
| Dataset language | English-United Kingdom |
| Dataset discovery metadata record | Discovery Link to the dataset's BGS Discovery Metadata record |
| Dataset publisher | NERC EDS National Geoscience Data Centre |
| Dataset publication date | 17th April 2021 |
| Dataset digital object identifier(DOI) | 10.5285/8c594384-9503-4902-b81b-9e5f643f2328 |
| Dataset citation text | Li, Y. (2021): Free energy calculations of noble-gas containing liquid iron and silicate melt. NERC EDS National Geoscience Data Centre. (Dataset). https://dx.doi.org/10.5285/8c594384-9503-4902-b81b-9e5f643f2328 |
| Constraints and terms of use | This data set is available under Open Government Licence, subject to the following acknowledgement accompanying any reproduced materials: "Contains data supplied by permission of the Natural Environment Research Council [YEAR]". |
| Access the dataset | https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item164369 |