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.

Simple

Date (Creation)
2020-04-15
Citation identifier
http://data.bgs.ac.uk/id/dataHolding/13607606
Point of contact
Organisation name Individual name Electronic mail address Role

University of Leeds

Stephen Stackhouse

not available

 		Originator

University of Leeds

Stephen Stackhouse

not available

 		Point of contact

University of Leeds

Professor Bruce Yardley

not available

 		Principal investigator
Maintenance and update frequency
notApplicable

GEMET - INSPIRE themes, version 1.0

BGS Thesaurus of Geosciences

  • Rare earth elements

  • Xenotime

  • NGDC Deposited Data

  • Monazite

  • Chlorides
dataCentre
Keywords

  • NERC_DDC
Access constraints
Other restrictions
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
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

Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Language
English
Topic category
  • Geoscientific information
Begin date
2015-05-01
End date
2019-10-31

Reference System Information

No information provided.
Distribution format
Name Version
OnLine resource
Protocol Linkage Name
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134245

Data
Hierarchy level
Non geographic dataset
Other

non geographic dataset

Conformance result

Title

INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
Date (Publication)
2011
Explanation

See the referenced specification
Pass
No

Conformance result

Title

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

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
No
Statement

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

Metadata

File identifier
a3e13ed9-d116-2392-e054-002128a47908 XML
Metadata language
English
Hierarchy level
Non geographic dataset
Hierarchy level name

non geographic dataset
Date stamp
2024-05-02
Metadata standard name
UK GEMINI
Metadata standard version

2.3
Metadata author
Organisation name Individual name Electronic mail address Role

British Geological Survey

enquiries@bgs.ac.uk

Point of contact
Dataset URI

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

 
 

Overviews

overview

Spatial extent

thumbnail

Keywords

NGDC Deposited Data


Provided by

Share on social sites

Access to the catalogue