Atomic scale simulations of hydrous vacancies in forsterite (NERC Grant NE/M000044/1)
These data files represent simulations of hydrated cation vacancies in the mantle mineral forsterite (Mg2SiO4) undertaken using the CASTEP atomic scale simulation code (http://www.castep.org/). Results from these simulations allow the structure relative stability of different defect configurations to be compared. Three types of cation vacancies are considered (M1, M2 and Si) each decorated by hydrogen in order to charge balance the system. For M1 and M2 this results in multiple configurations (with hydrogen bonded to different oxygen atoms around the vacant site). For Si there is only one configuration as all four oxygen atoms are bonded to hydrogen for the charge neutral defect. For each configuration input files detail the initial atomic structure of the defect along with simulation parameters. Output files record the progress of the simulation, the final atomic structure, the energy of this structure, and various predicted properties of the structure. Only ASCII output data is included as binary data created by CASTEP is not intended to be portable, and can easily be recreated using the ASCII files.
nonGeographicDataset
https://www.bgs.ac.uk/services/ngdc/accessions/index.html#item134425
name: Data
function: download
http://data.bgs.ac.uk/id/dataHolding/13607607
eng
geoscientificInformation
publication
2008-06-01
NGDC Deposited Data
Hydrogen
Olivine
revision
2022
NERC_DDC
2018-06-05
2020-04-20
creation
2020-04-20
notApplicable
Input files (ending in ".cell" and ".param") were created to allow CASTEP simulations to be run on high performance computing facilities. Output files (all other files) detail the energy and properties of local energy minima as well as diagnostic information about the run.
publication
2011
false
See the referenced specification
publication
2010-12-08
false
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
CASTEP input and output
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.
School of Earth and Environment
University of Leeds
Leeds
LS2 9JT
originator
School of Earth and Environment
University of Leeds
Leeds
LS2 9JT
pointOfContact
School of Earth and Environment
University of Leeds
Leeds
LS2 9JT
principalInvestigator
British Geological Survey
Environmental Science Centre,Keyworth
NOTTINGHAM
NG12 5GG
United Kingdom
+44 115 936 3100
pointOfContact
2024-04-18