Identification

Title

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

Abstract

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.

Resource type

nonGeographicDataset

Resource locator

https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134245

name: Data

function: download

Unique resource identifier

code

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

codeSpace

Dataset language

eng

Spatial reference system

code identifying the spatial reference system

Classification of spatial data and services

Topic category

geoscientificInformation

Keywords

Keyword set

keyword value

originating controlled vocabulary

title

GEMET - INSPIRE themes

reference date

date type

publication

effective date

2008-06-01

Keyword set

keyword value

Rare earth elements

Xenotime

Monazite

Chlorides

originating controlled vocabulary

title

BGS Thesaurus of Geosciences

reference date

date type

revision

effective date

2011

Keyword set

keyword value

NERC_DDC

Geographic location

West bounding longitude

East bounding longitude

North bounding latitude

South bounding latitude

Temporal reference

Temporal extent

Begin position

2015-05-01

End position

2019-10-31

Dataset reference date

date type

creation

effective date

2020-04-15

Frequency of update

notApplicable

Quality and validity

Lineage

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

Conformity

Conformity report

specification

title

INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology

reference date

date type

publication

effective date

2011

degree

false

explanation

See the referenced specification

Conformity report

specification

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

reference date

date type

publication

effective date

2010-12-08

degree

false

explanation

See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

Data format

name of format

version of format

Constraints related to access and use

Constraint set

Limitations on public access

Constraint set

Limitations on public access

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.

Responsible organisations

Responsible party

contact position

School of Earth and Environment

organisation name

University of Leeds

full postal address

Leeds

LS2 9JT

email address

not available

responsible party role

originator

Responsible party

contact position

School of Earth and Environment

organisation name

University of Leeds

full postal address

Leeds

LS2 9JT

email address

not available

responsible party role

pointOfContact

Responsible party

contact position

School of Earth and Environment

organisation name

University of Leeds

full postal address

Leeds

LS2 9JT

email address

not available

responsible party role

principalInvestigator

Metadata on metadata

Metadata point of contact

organisation name

British Geological Survey

full postal address

Environmental Science Centre,Keyworth

NOTTINGHAM

NG12 5GG

United Kingdom

telephone number

+44 115 936 3100

email address

enquiries@bgs.ac.uk

responsible party role

pointOfContact

Metadata date

2023-03-22

Metadata language

eng