Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes

Morgan, Benjamin (PI)

Department of Chemistry

Project: Research council

Status	Finished
Effective start/end date	1/10/19 → 30/09/22

Funding

The Royal Society

15 Article

kinisi: Bayesian analysis of mass transport from molecular dynamics simulations
Mccluskey, A., Squires, A., Coles, S. & Morgan, B., 19 Feb 2024, In: The Journal of Open Source Software. 9, 94, 5984.
Research output: Contribution to journal › Article › peer-review

Open Access
File
141 Downloads (Pure)
Anion-polarisation–directed short-range-order in antiperovskite Li₂FeSO
Coles, S., Falkowski, V., Geddes, H., Pérez, G., Booth, S., Squires, A., O'Rourke, C., McColl, K., Goodwin, A., Cussen, S., Clarke, S., Saiful Islam, M. & Morgan, B., 28 Jun 2023, In: Journal of Materials Chemistry A. 11, 24, p. 13016-13026 11 p.
Research output: Contribution to journal › Article › peer-review

Open Access
7 Citations (SciVal)

1 Downloads (Pure)
Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF₄
Mercadier, B., Coles, S. W., Duttine, M., Legein, C., Body, M., Borkiewicz, O. J., Lebedev, O., Morgan, B. J., Masquelier, C. & Dambournet, D., 1 Nov 2023, In: Journal of the American Chemical Society. 145, 43, p. 23739-23754 16 p.
Research output: Contribution to journal › Article › peer-review

Open Access
13 Citations (SciVal)

Dataset for "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO"
Coles, S. (Creator), Squires, A. (Creator), McColl, K. (Creator), Islam, S. (Creator) & Morgan, B. (Creator), University of Bath, 12 Apr 2023
DOI: 10.15125/BATH-01260, https://doi.org/10.5281/zenodo.7828909
Dataset
Computational Supporting Dataset: Atomic Insights into Aluminium-Ion Insertion in Defective Hydroxyfluorinated Anatase for Batteries
Morgan, B. (Creator), University of Bath, 10 Jul 2020
DOI: 10.15125/BATH-00815
Dataset
Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles"
Squires, A. (Creator), Davies, D. (Creator) & Morgan, B. (Creator), University of Bath, 1 Aug 2022
DOI: 10.15125/BATH-01167
Dataset