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.
nonGeographicDataset
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134245
name: Data
function: download
http://data.bgs.ac.uk/id/dataHolding/13607606
eng
geoscientificInformation
publication
2008-06-01
Rare earth elements
Xenotime
NGDC Deposited Data
Monazite
Chlorides
revision
2022
NERC_DDC
2015-05-01
2019-10-31
creation
2020-04-15
notApplicable
Density functional theory based calculations using VASP, such as geometry optimization, lattice dynamics and equilibrium molecular dynamics
publication
2011
false
See the referenced specification
publication
2010-12-08
false
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
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.
School of Earth and Environment
University of Leeds
Leeds
LS2 9JT
originator
School of Earth and Environment
University of Leeds
Leeds
LS2 9JT
pointOfContact
School of Earth and Environment
University of Leeds
Leeds
LS2 9JT
principalInvestigator
British Geological Survey
Environmental Science Centre,Keyworth
NOTTINGHAM
NG12 5GG
United Kingdom
+44 115 936 3100
pointOfContact
2024-04-25