Data Analysis for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"
This repository contains data analysis that supports the findings reported in C. O’Rourke and B. J. Morgan, “Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4”, and code for plotting figures in this paper.
The repository consists of
- A series of .csv files, containing data extracted from VASP calculations. The inputs and outputs for the source VASP calculations, along with scripts for extracting the relevant data, are available at the University of Bath Data Archive (https://doi.org/10.15125/BATH-00438).
- A Jupyter notebook that constructs the figures in the manuscript from the .csv data.
Cite this dataset as:
O'Rourke, C.,
Morgan, B.,
2017.
Data Analysis for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4".
Zenodo.
Available from: https://doi.org/10.5281/zenodo.1069417.
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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
Materials Chemistry High End Computing Consortium
EP/L000202/1
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
Publication details
Publication date: 1 December 2017
by: Zenodo
Version: 1
DOI: https://doi.org/10.5281/zenodo.1069417
URL for this record: https://researchdata.bath.ac.uk/id/eprint/462
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., 2018. DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4". Version 1. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00438.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Benjamin Morgan
Faculty of Science
Chemistry
