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13 papers · 1 filter
Bayesian Methods for the Investigation of Temperature-Dependence in Conductivity
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation.…
Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes
Galo J. Paez Fajardo, Daniela Dogaru, Hrishit Banerjee +15
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxyge…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Anion-polarisation-directed short-range-order in antiperovskite LiFeSO
Samuel W. Coles, Viktoria Falkowski, Harry S. Geddes +10
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the anti…
Temperature-Dependent Dynamic Disproportionation in LiNiO
Andrey D. Poletayev, Robert J. Green, Jack E. N. Swallow +10
Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO) is an archetypal layered nickelate, but the electronic str…
Diffusion-aware voltage source: An equivalent circuit network to resolve lithium concentration gradients in active particles
Mingzhao Zhuo, Niall Kirkaldy, Tom Maull +3
Traditional equivalent circuit models (ECMs) have difficulties in estimating battery internal states due to the lack of relevant physics, such as the lithium diffusion in active pa…