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


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.


Dataset abstract

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.

Title: DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"
Subjects: Energy > Energy Storage
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.15125/BATH-00438
URI: https://researchdata.bath.ac.uk/id/eprint/438
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