DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"
This dataset contains inputs and outputs for the VASP calculations described in the manuscript "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4", and scripts for extracting the appropriate resulting data into .csv files, for further analysis.
For more information see: C. O’Rourke and B. J. Morgan, "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"
The repository consists of
1. Input and output files for a series of VASP calculations.
2. A series of Python command-line scripts for extracting relevant data from these DFT calculations, and collating them in .csv files.
Cite this dataset as:
O'Rourke, C.,
Morgan, B.,
2018.
DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00438.
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All files available under CC-BY-SA 4.0 licence.
Contributors
University of Bath
Rights Holder
Documentation
Methodology link:
O'Rourke, C., and Morgan, B. J., 2017. Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl$_2$O$_4$. arXiv. Available from: https://doi.org/10.48550/ARXIV.1712.02156.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Simulation of Lattice-Matched Interfaces for Li-ion Batteries
EP/N004302/1
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: 2018
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00438
URL for this record: https://researchdata.bath.ac.uk/id/eprint/438
Related papers and books
O'Rourke, C., and Morgan, B. J., 2018. Interfacial strain effects on lithium diffusion pathways in the spinel solid electrolyte Li-doped <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>MgAl</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant. Physical Review Materials, 2(4). Available from: https://doi.org/10.1103/physrevmaterials.2.045403.
Related datasets and code
O'Rourke, C., and Morgan, B. J., 2018. Data Analysis for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4". Version v1.1.0-submission. Zenodo. Available from: https://doi.org/10.5281/ZENODO.1170749.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Conn O'Rourke
Faculty of Science
Chemistry
