NERC Data Catalogue Service
Example Elastic Calculations for ElasT Toolkit (NERC Grant NE/M000125/1)
Elastic constants were calculated by using the stress-strain method and density functional theory for crystals of different symmetry. A toolkit was developed to facilitate the input preparation and output processing for elastic calculations using the Vienna Ab Initio Simulation Packge (VASP). The details of the calculation. methods, and the toolkit will be published elsewhere and linked to this deposit. The deposit contains example folders for the monoclinic, orthorhombic, trigonal, tetragonal, hexagonal and cubic lattices. The purpose of this deposit is to provide examples for the toolkit users.
Simple
- Date (Creation)
- 2021-09-23
Principal investigator
University College London
-
Professor L Vocadlo
(
Earth Sciences
)
Gower Street
,
London
,
WC1E 6BT
,
- Maintenance and update frequency
- notApplicable notApplicable
- GEMET - INSPIRE themes, version 1.0
- BGS Thesaurus of Geosciences
-
- Elastic theory
- Models
- NGDC Deposited Data
- dataCentre
- Keywords
-
- NERC_DDC
- Access constraints
- otherRestrictions Other restrictions
- Other constraints
- licenceOGL
- 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
- Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
- Metadata language
- EnglishEnglish
- Topic category
-
- Geoscientific information
- Begin date
- 2016-09-01
- End date
- 2021-09-23
Reference System Information
No information provided.
- Distribution format
-
-
VASP raw outputs
()
-
VASP raw outputs
()
- OnLine resource
- Data
- OnLine resource
- Digital Object Identifier (DOI)
- Hierarchy level
- nonGeographicDataset Non geographic dataset
- Other
- non geographic dataset
Conformance result
- Date (Publication)
- 2011
- Explanation
- See the referenced specification
- Pass
- No
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
- No
- Statement
- Calculations of the single-crystal elastic constants at finite temperature conditions by using the stress-strain relationship.
- File identifier
- cd984daf-a33e-36c1-e054-002128a47908 XML
- Metadata language
- EnglishEnglish
- Hierarchy level
- nonGeographicDataset Non geographic dataset
- Hierarchy level name
- non geographic dataset
- Date stamp
- 2025-11-13
- Metadata standard name
- UK GEMINI
- Metadata standard version
- 2.3
Point of contact
British Geological Survey
Environmental Science Centre,Keyworth
,
NOTTINGHAM
,
NOTTINGHAMSHIRE
,
NG12 5GG
,
United Kingdom
+44 115 936 3100
- Dataset URI
- http://data.bgs.ac.uk/id/dataHolding/13607808
