Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes"
This dataset contains the computational data and analysis for the paper "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes". It includes input and output files for the density functional theory (DFT) calculations, performed using VASP and CRYSTAL.
Cite this dataset as:
McColl, K.,
2022.
Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01189.
Export
Data
voltage_plot.tar.gz
application/gzip (124MB)
Creative Commons: Attribution 4.0
aimd_plus_relaxations.tar.gz
application/gzip (634MB)
Creative Commons: Attribution 4.0
structure_search.tar.gz
application/gzip (3GB)
Creative Commons: Attribution 4.0
ce_training_set_4.tar.gz
application/gzip (1GB)
Creative Commons: Attribution 4.0
ce_training_set_1.tar.gz
application/gzip (1GB)
Creative Commons: Attribution 4.0
ce_training_set_3.tar.gz
application/gzip (2GB)
Creative Commons: Attribution 4.0
ce_training_set_2.tar.gz
application/gzip (2GB)
Creative Commons: Attribution 4.0
Creators
Kit McColl
University of Bath
Contributors
Alexander Squires
Project Member
University of Bath
Samuel Coles
Project Member
University of Bath
Benjamin Morgan
Supervisor
University of Bath
Saiful Islam
Supervisor
University of Bath
University of Bath
Rights Holder
Documentation
Data collection method:
All calculations were performed using the VASP and CRYSTAL codes. Input files for each calculation are contained within the dataset. Further details may be found in the associated manuscript.
Methodology link:
McColl, K., House, R. A., Rees, G. J., Squires, A. G., Coles, S. W., Bruce, P. G., Morgan, B. J., and Islam, M. S., 2021. Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes. American Chemical Society (ACS). Available from: https://doi.org/10.26434/chemrxiv-2021-bblhc.
The VASP Manual, n.d. Available from: https://www.vasp.at/wiki/index.php/The_VASP_Manual.
Morgan, B. J., and McColl, K., 2020. lattice_mc: A Python Lattice-Gas Monte Carlo Module. Version 37ff69f. GitHub. Available from: https://github.com/kitmccoll/lattice_mc.
Funders
Faraday Institution
https://doi.org/10.13039/100017146
CatMat – Next Generation Li-ion Cathode Materials
FIRG016
Royal Society
https://doi.org/10.13039/501100000288
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Materials Chemistry High End Computing Consortium
EP/L000202/1
Publication details
Publication date: 7 September 2022
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01189
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1189
Related papers and books
McColl, K., House, R. A., Rees, G. J., Squires, A. G., Coles, S. W., Bruce, P. G., Morgan, B. J., and Islam, M. S., 2022. Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes. Nature Communications, 13(1). Available from: https://doi.org/10.1038/s41467-022-32983-w.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Kit McColl
Faculty of Science
Chemistry
