Density Functional Theory Calculations of Rare Earth Systems (NERC Grant NE/M01147X/1)

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.
 
Citation proposal
. Density Functional Theory Calculations of Rare Earth Systems (NERC Grant NE/M01147X/1). https://metadata.bgs.ac.uk/geonetwork/srv/api/records/a3e13ed9-d116-2392-e054-002128a47908

Simple

Date ( Creation )
2020-04-15
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607606

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  Principal investigator

Maintenance and update frequency
notApplicable notApplicable
GEMET - INSPIRE themes
  • Geology
BGS Thesaurus of Geosciences
  • Xenotime , Monazite , Chlorides , Rare earth elements
Keywords
  • NERC_DDC
Access constraints
otherRestrictions Other restrictions
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
Either: (i) the dataset is made freely available, e.g. via the Internet, for a restricted category of use (e.g. educational use only); or (ii) the dataset has not been formally approved by BGS for access and use by external clients under licence, but its use may be permitted under alternative formal arrangements; or (iii) the dataset contains 3rd party data or information obtained by BGS under terms and conditions that must be consulted in order to determine the permitted usage of the dataset. Refer to the BGS staff member responsible for the creation of the dataset if further advice is required. He / she should be familiar with the composition of the dataset, particularly with regard to 3rd party IPR contained in it, and any resultant use restrictions. This staff member should revert to the IPR Section (ipr@bgs.ac.uk ) for advice, should the position not be clear.
Metadata language
English English
Topic category
  • Geoscientific information

Reference System Information

No information provided.
Distribution format
  • ()

OnLine resource
Data  
Hierarchy level
nonGeographicDataset Non geographic dataset
Other
non geographic dataset

Conformance result

Date ( Publication )
2011
Explanation
See the referenced specification
Pass
false

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
false
Statement
Density functional theory based calculations using VASP, such as geometry optimization, lattice dynamics and equilibrium molecular dynamics

gmd:MD_Metadata

File identifier
a3e13ed9-d116-2392-e054-002128a47908   XML
Metadata language
English English
Hierarchy level
nonGeographicDataset Non geographic dataset
Hierarchy level name
non geographic dataset
Date stamp
2021-12-03
Metadata standard version
2.3

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Dataset URI
http://data.bgs.ac.uk/id/dataHolding/13607606
 
 

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