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.
non geographic dataset
:
http://data.bgs.ac.uk/id/dataHolding/13607808
English
Geoscientific information
GEMET - INSPIRE themes, version 1.0:
BGS Thesaurus of Geosciences:
Elastic theory
Models
NGDC Deposited Data
Free:
Free:
NERC_DDC
creation: 2021-09-23
2016-09-01
-
2021-09-23
University College London
Professor L Vocadlo
Gower Street,
London,
WC1E 6BT
email:
not available
Role: principal investigator
University of Science and Technology of China
Yunguo Li
email:
not available
Role: originator
British Geological Survey
Enquiries
email:
not available
Role: distributor
British Geological Survey
Enquiries
email:
not available
Role: point of contact
Data Quality
Calculations of the single-crystal elastic constants at finite temperature conditions by using the stress-strain relationship.
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
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
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.
Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
licenceOGL
Metadata about metadata
cd984daf-a33e-36c1-e054-002128a47908
British Geological Survey
Environmental Science Centre,Keyworth,
NOTTINGHAM,
NG12 5GG,
United Kingdom
tel: +44 115 936 3100
email:
enquiries@bgs.ac.uk
Role: point of contact
2024-04-24