104 citations · 427 across the 15 of their papers we have counts for
16 papers
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Self-diffusion coefficients, , are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobil…
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…
Hydride Ion Intercalation and Conduction in the Electride SrCrN
Xu Miaoting, Cuicui Wang, Benjamin J. Morgan +1
The electride SrCrN has a one-dimensional channel of electron density, which is a rare feature that offers great potential for fast ion conduction. Using density functional…
Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers
Jacob M. Dean, Samuel W. Coles, William R. Saunders +4
Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution o…
The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries
Wei Li, Mika Fukunishi, Benjamin Morgan +6
Replacing lithium ions with sodium ions as the charge carriers in rechargeable batteries can induce noticeable differences in the electrochemical storage mechanisms of electrode ma…