Ab initio Molecular Dynamics Trajectories for Hydrous Silicate Melts (NERC Grant NE/P002951/1)
Ab initio trajectories for the equilibrated MgO-SiO2-H2O melts at T = 1800 K and 3000 K are provided as "XDATCAR" files output directly from VASP for each simulation interval. Corresponding stress tensor components, required for calculation of viscosity via the autocorrelation function, together with the energy, temperature, and pressure are also provided for each iteration of the equilibrated trajectories. A full data inventory is provided in the READ_ME.txt file.
non geographic dataset
:
http://data.bgs.ac.uk/id/dataHolding/13607822
English
Geoscientific information
GEMET - INSPIRE themes, version 1.0:
BGS Thesaurus of Geosciences:
NGDC Deposited Data
Density
Viscosity
Melts
Free:
Free:
NERC_DDC
creation: 2021-10-04
2016-10-12
-
2020-10-31
University of Bristol
James Drewitt
HH Wills Physics Laboratory, Tyndall Avenue,
Bristol,
BS8 1TL
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
Ab initio MD calculations based on DFT were performed for a range of MgO-SiO2-H2O melt compositions under approximate transition-zone pressure-temperature conditions using the Vienna Ab initio Simulation Package (VASP) running on the ARCHER supercomputer. The electronic interactions were described by the projector-augmented wave (PAW) pseudopotentials using the Perdew-Burke-Ernzerhof (PBE) formulation of the generalised gradient approximation (GGA) exchange correlation functional with an energy cut-off of 550 eV sampling the Brillouin zone at the gamma-point. MD trajectories were calculated in the canonical (NVT) ensemble with periodic boundary conditions and a Nosé thermostat.
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.
There are no restrictions on the use that may be made of the dataset, although an appropriate copyright acknowledgement must be made when any part of the dataset is reproduced. Either no third party data / information is contained in the dataset or BGS has secured written permission from the owner of any third party data / information contained in the dataset to make the dataset freely available without any use constraints - inclusion of any third party data / information will affect the copyright acknowledgement that needs to be made.
licenceOGL
Metadata about metadata
ce3a9415-5e56-2481-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