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

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". University of Bath. https://doi.org/10.15125/BATH-00438.

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Data

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

Creators

Conn O'Rourke
University of Bath

Documentation

Funders

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

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

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 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". 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