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

438 38 8218 2 23234 document 8218 ORourkeAndMorgan_BATH-00438.tgz application/x-gzip 37dd95d2b2f41679b45221e8ae38e4fc MD5 2519349200 2018-03-05 17:08:18 https://researchdata.bath.ac.uk/438/1/ORourkeAndMorgan_BATH-00438.tgz 438 1 1 application/x-gzip other en public cc_by_sa

ORourkeAndMorgan_BATH-00438.tgz

data archive 5745 disk0/00/00/04/38 2018-03-07 15:51:58 2024-07-15 10:58:41 2018-03-07 15:51:58 data_collection show O'Rourke Conn C.O'Rourke@bath.ac.uk 0000-0002-0703-8234 University of Bath TRUE Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath TRUE DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4" ED0080 dept_chem 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. 2018 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/N004302/1 Simulation of Lattice-Matched Interfaces for Li-ion Batteries Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium https://arxiv.org/abs/1712.02156 en 1 10.15125/BATH-00438 https://doi.org/10.5281/zenodo.1170749 data https://doi.org/10.1103/PhysRevMaterials.2.045403 pub open All files available under CC-BY-SA 4.0 licence.