Data Analysis for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"

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. https://doi.org/10.5281/zenodo.1069417.

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Creators

Conn O'Rourke
University of Bath

Documentation

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Lithium-ion diffusion in (Li,Al)-Spinel Solid Lithium Electrolytes

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Atomistic Simulation of Lithium-Ion Diffusion in (Li,Al)-Spinel Solid Lithium Electrolytes

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Simulation of Lattice-Matched Interfaces for Li-ion Batteries
EP/N004302/1

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 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". University of Bath. 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

Departments:

Faculty of Science
Chemistry