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.

Subjects:

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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Data

ORourkeAndMorgan … 00438.tgz
application/x-gzip (2GB)
Creative Commons: Attribution-Share Alike 4.0

All files available under CC-BY-SA 4.0 licence.

Creators

Conn O'Rourke
University of Bath

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

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

Departments:

Faculty of Science
Chemistry