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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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Plain Text (Description of data)
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Abstract
Molecular dynamics trajectories supporting calculations reported in the accompanying article.
| Item Type: | Dataset | ||||||||||||||||||||||||||||||
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| Subjects: | Q Science > QC Physics T Technology > TN Mining engineering. Metallurgy |
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| 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 | ||||||||||||||||||||||||||||||
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| Status: | Not Peer Reviewed | ||||||||||||||||||||||||||||||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. |
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| 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: |
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