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Data for Enabling QM-accurate simulation of dislocation motion in gamma-Ni and alpha-Fe using a hybrid multiscale approach

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Bianchini, Federico, Glielmo, Aldo, Kermode, James R. and De Vita, Alessandro (2019) Data for Enabling QM-accurate simulation of dislocation motion in gamma-Ni and alpha-Fe using a hybrid multiscale approach. [Dataset]

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Abstract

Molecular dynamics trajectories supporting calculations reported in the accompanying article.

Item Type: Dataset
Subjects: Q Science > QC Physics
T Technology > TN Mining engineering. Metallurgy
Divisions: Faculty of Science > Engineering
Type of Data: Molecular dynamics trajectories
Library of Congress Subject Headings (LCSH): Dislocations in metals, Quantum theory, Molecular dynamics, Nickel, Iron
Publisher: School of Engineering, University of Warwick
Official Date: 27 March 2019
Dates:
DateEvent
27 March 2019Submitted
Status: Not Peer Reviewed
Publication Status: Published
Media of Output: .xyz
Access rights to Published version: Open Access
Copyright Holders: University of Warwick
Description:

This archive contains molecular dynamics trajectories for the MM (molecular mechanics) and QM/MM (quantum mechanics/molecular mechanics) simulations described in the article, in extended XYZ format (https://libatoms.github.io/QUIP/io.html#extendedxyz). Then files can be read with e.g. the Atomic Simulation Environment (https://wiki.fysik.dtu.dk/ase/) or the OVITO visualisation program (https://www.ovito.org/). A description of the columns contained within each file is provided in the metadata header on the comment line.

Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP/L014742/1, EP/P002188/1, EP/R012474/1 and EP/L015854/1
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/L014742/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/P002188/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/R012474/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/L015854/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
UNSPECIFIEDUnited States. Air Force. European Office of Aerospace Research and Developmenthttp://viaf.org/viaf/167452345
UNSPECIFIEDUnited States. Office of Naval Research Globalhttp://viaf.org/viaf/306119732
676580H2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
DE-AC02-06CH11357[DOE] U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
EP/P022065/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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