Ab initio calculations and high P-T experiments on iron, iron alloys and other materials (NERC Grant NE/M015181/1)

This collection includes the elastic calculations of the hcp-Fe-Si-S-C alloy system. NERC grant NE/M015181/1 - Pre melting in iron and iron alloys: ab initio calculations and high P-T experiments on iron, iron alloys and other materials

Date (Creation): 2019-12-18

Citation identifier: http://data.bgs.ac.uk/id/dataHolding/13607579

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University College London	Yunguo Li	not available	Originator
University College London	Professor L Vocadlo	not available	Principal investigator
British Geological Survey	Enquiries	not available	Distributor
British Geological Survey	Enquiries	not available	Point of contact

Maintenance and update frequency: notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

BGS Thesaurus of Geosciences

Elasticity
Earth core
Iron
NGDC Deposited Data

dataCentre

NGDC Deposited Data

Keywords

NERC_DDC

Access constraints: Other restrictions

Other constraints: no limitations

Other constraints: The dataset is made freely available for access, e.g. via the Internet. Either no third party data / information is contained in the dataset or BGS has secured written permission from the owner(s) of any third party data / information contained in the dataset to make the dataset freely accessible.

Use constraints: 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]"

Language: English

Topic category

Geoscientific information

Begin date: 2015-06-01

End date: 2018-10-31

Reference System Information

No information provided.

Distribution format

Name	Version
zip folder

Distributor contact

Organisation name	Individual name	Electronic mail address	Role
British Geological Survey	Enquiries	not available	Distributor

OnLine resource

Protocol	Linkage	Name
	https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item132074	Data

Hierarchy level: Non geographic dataset

Other: non geographic dataset

Conformance result

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

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

Conformance result

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

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: Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. Finite-temperature elastic calculations were done by using ab initio molecular dynamics. We used the strain–stress method to calculate the isothermal elastic constants.