a3e13ed9-d116-2392-e054-002128a47908
English
nonGeographicDataset
non geographic dataset
British Geological Survey
+44 115 936 3100
Environmental Science Centre,Keyworth
NOTTINGHAM
NOTTINGHAMSHIRE
NG12 5GG
United Kingdom
enquiries@bgs.ac.uk
pointOfContact
2024-03-27
UK GEMINI
2.3
http://data.bgs.ac.uk/id/dataHolding/13607606
Density Functional Theory Calculations of Rare Earth Systems (NERC Grant NE/M01147X/1)
2020-04-15
creation
http://data.bgs.ac.uk/id/dataHolding/13607606
This data set contains example input and output files from density functional theory calculations of rare earth systems, using the Vienna Ab initio Simulation Package (VASP), The data set it split into two parts. The first data set contains the input and output files of molecular dynamics simulations of MCl3 in solution, where (M = Nd, Gd and Er) at ambient conditions, which was modelled at 341 K using the optB88 exchange-correlation functional. The calculations were run in order to investigate speciation in rare earth chloride solutions, including trends across the row, using a light (Nd), medium (Gd) and heavy (Er) rare earth. These particular calculations were used to validate classical interatomic potentials that were used to perform more complex simulation on larger systems and longer timescales. Only the first 2 ps of the trajectories are deposited here, since the complete trajectories are large. The second data set contains example input and output files for lattice dynamics calculations of the thermodynamics properties (heat capacity and entropy) of Nd-monazite and Nd-xenotime at ambient conditions up to 1200 K. In addition, it includes scripts for processing and plots of final results. These are useful for thermodynamical modelling of rare earth systems. Only the input and output files for Nd are deposited here, since the files are large and input files for Gd and Er are identical, save for the change in element.
Stephen Stackhouse
University of Leeds
School of Earth and Environment
Leeds
LS2 9JT
not available
originator
Stephen Stackhouse
University of Leeds
School of Earth and Environment
Leeds
LS2 9JT
not available
pointOfContact
Professor Bruce Yardley
University of Leeds
School of Earth and Environment
Leeds
LS2 9JT
not available
principalInvestigator
notApplicable
https://resources.bgs.ac.uk/images/geonetworkThumbs/a3e13ed9-d116-2392-e054-002128a47908.png
Geology
GEMET - INSPIRE themes, version 1.0
2008-06-01
publication
Rare earth elements
Xenotime
NGDC Deposited Data
Monazite
Chlorides
BGS Thesaurus of Geosciences
2022
revision
NGDC Deposited Data
dataCentre
NERC_DDC
otherRestrictions
licenceOGL
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
otherRestrictions
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.
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
English
geoscientificInformation
2015-05-01
2019-10-31
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134245
Data
download
nonGeographicDataset
non geographic dataset
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
2011
publication
See the referenced specification
false
Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services
2010-12-08
publication
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
false
Density functional theory based calculations using VASP, such as geometry optimization, lattice dynamics and equilibrium molecular dynamics