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.

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Identification info

Metadata Language
English (en)
Dataset Reference Date ()
2021-09-23
Identifier
http://data.bgs.ac.uk/id/dataHolding/13607808
  University College London - Professor L Vocadlo ( Earth Sciences )
Gower Street , London , WC1E 6BT ,
  University of Science and Technology of China - Yunguo Li
  British Geological Survey - Enquiries
  British Geological Survey - Enquiries
Maintenance and update frequency
notApplicable
GEMET - INSPIRE themes
BGS Thesaurus of Geosciences
  • Models
  • Elastic theory
Keywords
  • NERC_DDC
Limitations on Public Access
otherRestrictions
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
otherRestrictions
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]"
Topic category
  • Geoscientific information
Begin date
2016-09-01
End date
2021-09-23
 

Spatial Reference System

No information provided.

Distribution Information

Data format
  • VASP raw outputs ()

Resource Locator
Data
Resource Locator
Digital Object Identifier (DOI)
Resource Locator
Data
Resource Locator
Digital Object Identifier (DOI)
 
Quality Scope
nonGeographicDataset
Other
non geographic dataset

Report

Dataset Reference Date ()
2011
Explanation
See the referenced specification
Degree

Report

Dataset Reference Date ()
2010-12-08
Explanation
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
Degree
Statement
Calculations of the single-crystal elastic constants at finite temperature conditions by using the stress-strain relationship.

Metadata

File identifier
cd984daf-a33e-36c1-e054-002128a47908 XML
Metadata Language
English (en)
Resource type
nonGeographicDataset
Hierarchy level name
non geographic dataset
Metadata Date
2023-11-26
Metadata standard name
UK GEMINI
Metadata standard version
2.3
  British Geological Survey
Environmental Science Centre,Keyworth , NOTTINGHAM , NOTTINGHAMSHIRE , NG12 5GG , United Kingdom
+44 115 936 3100
 
 

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