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
non geographic dataset
: http://data.bgs.ac.uk/id/dataHolding/13607579
Geoscientific information
GEMET - INSPIRE themes: BGS Thesaurus of Geosciences:
Earth core
creation: 2019-12-18
2015-06-01 - 2018-10-31
University College London
Yunguo Li
Gower Street, London, WC1E 6BT
email: not available
Role: point of contact
University College London
Professor L Vocadlo
Gower Street, London, WC1E 6BT
email: not available
Role: principal investigator

Data Quality

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.
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


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]"
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.

Metadata about metadata

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

Coupled Resource