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.
INSPIRE
Identification
- File identifier
- a3e13ed9-d116-2392-e054-002128a47908 XML
- Resource type
- nonGeographicDataset
Online resource
Resource identifier
- Metadata Language
- English (en)
Encoding
Projection
Classification of data and services
- Topic category
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- Geoscientific information
Classification of data and services
Coupled resource
Coupled resource
Classification of data and services
Coupled resource
Coupled resource
Keywords
- GEMET - INSPIRE themes, version 1.0
- BGS Thesaurus of Geosciences
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Rare earth elements
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Xenotime
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NGDC Deposited Data
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Monazite
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Chlorides
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Temporal reference
Temporal extent
Temporal extent
- Dataset Reference Date ()
- 2020-04-15
Quality and validity
- Lineage
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Density functional theory based calculations using VASP, such as geometry optimization, lattice dynamics and equilibrium molecular dynamics
Conformity
Conformity
Conformity
Conformity
Conformity
Conformity
- Explanation
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See the referenced specification
Restrictions on access and use
- Access constraints
- licenceOGL
- Access constraints
- Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
- Access constraints
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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.
- Access constraints
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Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
Responsible organization (s)
Contact for the resource
- Organisation name
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University of Leeds
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not available
- Organisation name
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University of Leeds
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not available
- Organisation name
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University of Leeds
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not available
Responsible organization (s)
Contact for the resource
- Organisation name
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University of Leeds
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not available
- Organisation name
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University of Leeds
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not available
- Organisation name
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University of Leeds
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not available
Metadata information
Contact for the metadata
- Organisation name
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British Geological Survey
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enquiries@bgs.ac enquiries@bgs.ac.uk
- Metadata Date
- 2024-04-24
- Metadata Language
- English (en)