Benjamin Morgan

2025

Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation

McCluskey, A. R., Coles, S. W. & Morgan, B., 14 Jan 2025, In: Journal of Chemical Theory and Computation. 21, 1, p. 79-87 9 p.

Research output: Contribution to journal › Article › peer-review

Open Access

2 Citations (SciVal)

2024

Correlated Anion-Disorder in Heteroanionic Cubic TiOF₂

Legein, C., Morgan, B., Squires, A., Body, M., Li, W., Burbano, M., Salanne, M., Charpentier, T., Borkiewicz, O. & Dambournet, D., 7 Aug 2024, In: Journal of the American Chemical Society. 146, 31, p. 21889-21902 14 p.

Research output: Contribution to journal › Article › peer-review

Open Access

2 Citations (SciVal)

2 Downloads (Pure)

Enhanced Cycle Life and Expanded Voltage Window in Aqueous Proton Full Cells Using TiO2 Negative Electrodes with Cationic Vacancies

Toorabally, M., Singh, A., Sorriaux, M., Taylor, P., Lantelme, F., Duttine, M., Legein, C., Body, M., Kins, N., Bregiroux, D., Morgan, B., Dambournet, D. & Laberty-Robert, C., 22 Oct 2024, In: Chemistry of Materials. 36, 20, p. 10238-10248 11 p.

Research output: Contribution to journal › Article › peer-review

1 Citation (SciVal)

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

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106 Downloads (Pure)

Phase segregation and nanoconfined fluid O2 in a lithium-rich oxide cathode

McColl, K., Coles, S., Zarabadi-Poor, P., Morgan, B. & Saiful Islam, M., 13 May 2024, In: Nature Materials. 23, 6, p. 826-833 8 p.

Research output: Contribution to journal › Article › peer-review

Open Access

27 Citations (SciVal)

2023

Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation

Mccluskey, A., Coles, S. & Morgan, B., 30 Sept 2023.

Research output: Contribution to conference › Poster

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66 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

6 Citations (SciVal)

1 Downloads (Pure)

Atomic-scale studies of structural and cation effects in fast-ion conductors

Goldmann, B., Dawson, J., Zeier, W., Morgan, B. & Islam, M. S., 8 Nov 2023.

Research output: Contribution to conference › Poster

Open Access

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86 Downloads (Pure)

Delocalized electron holes on oxygen in a battery cathode

House, R. A., Rees, G. J., McColl, K., Marie, J. J., Garcia-Fernandez, M., Nag, A., Zhou, K. J., Cassidy, S., Morgan, B. J., Saiful Islam, M. & Bruce, P. G., 16 Feb 2023, In: Nature Energy. 8, 4, p. 351-360 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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82 Citations (SciVal)

434 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

8 Citations (SciVal)

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Krenzer, G., Klarbing, J., Tolborg, K., Rossignol, H., McCluskey, A., Morgan, B. & Walsh, A., 8 Aug 2023, In: Chemistry of Materials. 35, 15, p. 6133-6140 8 p.

Research output: Contribution to journal › Article › peer-review

Open Access

7 Citations (SciVal)

Oxygen Redox in Polyanion Cathode Materials

Taylor, P., McColl, K., Islam, M. & Morgan, B., 16 Nov 2023.

Research output: Contribution to conference › Poster

Open Access

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56 Downloads (Pure)

Phase Segregation and Nanoconfined Fluid O₂ in a Lithium Rich Oxide Cathode

McColl, K., Coles, S., Zarabadi-Poor, P., Morgan, B. & Islam, M. S., 16 Nov 2023.

Research output: Contribution to conference › Poster

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16 Downloads (Pure)

py-sc-fermi: Self-consistent Fermi Energies and Defect Concentrations from Electronic Structure Calculations

Squires, A., Scanlon, D. & Morgan, B., 3 Feb 2023, In: The Journal of Open Source Software. 8, 82, 4962.

Research output: Contribution to journal › Article › peer-review

Open Access

2022

Anharmonic lattice dynamics of superionic lithium nitride

Krenzer, G., Kim, C.-E., Tolborg, K., Morgan, B. & Walsh, A., 7 Feb 2022, In: Journal of Materials Chemistry A. 10, 5, p. 2295-2304 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

15 Citations (SciVal)

From Atoms to Cells: Multiscale Modeling of LiNi_xMn_yCo_zO₂Cathodes for Li-Ion Batteries

Morgan, L., Islam, R., Yang, H. Y., O'Regan, K., Patel, A. N., Ghosh, A., Kendrick, E., Marinescu, M., Offer, G. J., Morgan, B., Islam, M., Edge, J. & Walsh, A., 14 Jan 2022, In: ACS Energy Letters. 7, 1, p. 108-122 15 p.

Research output: Contribution to journal › Review article › peer-review

Open Access

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20 Citations (SciVal)

389 Downloads (Pure)

Hydride Ion Intercalation and Conduction in the Electride Sr3CrN3

Miaoting, X., Wang, C., Morgan, B. & Burton, L. A., 7 May 2022, In: Journal of Materials Chemistry C. 10, 17, p. 6628-6633

Research output: Contribution to journal › Article › peer-review

Open Access

12 Citations (SciVal)

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

Squires, A., Davies, D., Kim, S., Scanlon, D. O., Walsh, A. & Morgan, B., 31 Dec 2022, In: Physical Review Materials. 6, 8, 085401.

Research output: Contribution to journal › Article › peer-review

Open Access

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98 Downloads (Pure)

Transition metal migration and O₂ formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes

McColl, K., House, R. A., Rees, G. J., Squires, A., Coles, S., Bruce, P. G., Morgan, B. & Islam, M., 7 Sept 2022, In: Nature Communications. 13, 5275.

Research output: Contribution to journal › Article › peer-review

Open Access

2021

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

Squires, A., Dean, J. & Morgan, B., 17 Aug 2021, (Submitted) In: Journal of the American Chemical Society.

Research output: Contribution to journal › Article › peer-review

Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides

Haouari, C., Squires, A. G., Berthelot, R., Stievano, L., Sougrati, M. T., Morgan, B. J., Lebedev, O. I., Iadecola, A., Borkiewicz, O. J. & Dambournet, D., 17 May 2021, In: Inorganic Chemistry. 60, 10, p. 7217-7227 11 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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2 Citations (SciVal)

135 Downloads (Pure)

Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li₆PS₅X Argyrodites

Morgan, B., 23 Mar 2021, In: Chemistry of Materials. 33, 6, p. 2004-2018 15 p.

Research output: Contribution to journal › Article › peer-review

Open Access

Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers

Dean, J., Coles, S., Saunders, W., Mccluskey, A., Wolf, M., Walker, A. & Morgan, B., 24 Sept 2021, In: Physical Review Letters. 127, 13, 135502.

Research output: Contribution to journal › Article › peer-review

Open Access

7 Citations (SciVal)

2 Downloads (Pure)

Pushing the boundaries of lithium battery research with atomistic modelling on different scales

Morgan, L., Mercer, M., Bhandari, A., Peng, C., Islam, R., Yang, H., Holland, J., Coles, S., Sharpe, R., Walsh, A., Morgan, B., Kramer, D., Islam, M., Hoster, H., Edge, J. & Skylaris, C.-K., 7 Dec 2021, In: Progress in Energy. 4, 012002.

Research output: Contribution to journal › Article › peer-review

Open Access

20 Citations (SciVal)

Understanding Fast-Ion Conduction in Solid Electrolytes

Morgan, B. J., 29 Nov 2021, In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 379, 2211, 20190451.

Research output: Contribution to journal › Article › peer-review

Open Access

17 Citations (SciVal)

2020

Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries

Legein, C., Morgan, B., Fayon, F., Koketsu, T., Ma, J., Body, M., Sarou-Kanian, V., Wei, X., Heggen, M., Borkiewicz, O., Strasser, P. & Dambournet, D., 12 Oct 2020, In: Angewandte Chemie. 59, 43, p. 19247-19253 7 p.

Research output: Contribution to journal › Article › peer-review

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29 Citations (SciVal)

160 Downloads (Pure)

Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O₂ (NMC) Battery Cathodes

Yang, H., Savory, C., Morgan, B., Scanlon, D., Skelton, J. & Walsh, A., 8 Sept 2020, In: Chemistry of Materials. 32, 17, p. 7542-7550 9 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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36 Citations (SciVal)

88 Downloads (Pure)

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Davies, D., Savory, C., Frost, J. M., Scanlon, D. O., Morgan, B. & Walsh, A., 16 Jan 2020, In: Journal of Physical Chemistry Letters. 11, 2, p. 438-444 7 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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25 Citations (SciVal)

111 Downloads (Pure)

Evidence for a Solid-Electrolyte Inductive Effect in the Superionic Conductor Li₁₀Ge_1–xSn_xP₂S₁₂

Culver, S., Squires, A., Minafra, N., Armstrong, C., Krauskpof, T., Böcher, F., Li, C., Morgan, B. & Zeier, W., 16 Dec 2020, In: Journal of the American Chemical Society. 142, 50, p. 21210-21219 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries

Koketsu, T., Ma, J., Morgan, B., Body, M., Legein, C., Goddard, P., Borkiewicz, O., Strasser, P. & Dambournet, D., 31 Mar 2020, In: Energy Storage Materials. 25, p. 154-163 10 p.

Research output: Contribution to journal › Article › peer-review

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22 Citations (SciVal)

87 Downloads (Pure)

Local charge inhomogeneity and lithium distribution in the superionic argyrodites Li₆PS₅X (X = Cl, Br, I)

Minafra, N., Kraft, M., Bernges, T., Li, C., Schlem, R., Morgan, B. & Zeier, W., 3 Aug 2020, In: Inorganic Chemistry. 59, 15, p. 11009–11019 11 p.

Research output: Contribution to journal › Article › peer-review

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112 Downloads (Pure)

Low-Cost Descriptors of Electrostatic and Electronic Contributions to Anion Redox Activity in Batteries

Davies, D., Morgan, B., Scanlon, D. & Walsh, A., 21 Jul 2020, In: IOP SciNotes. 1, 2, AB9750.

Research output: Contribution to journal › Article › peer-review

Open Access

Native Defects and their Doping Response in the Lithium Solid Electrolyte Li₇La₃Zr₂O₁₂

Squires, A., Scanlon, D. O. & Morgan, B., 10 Mar 2020, In: Chemistry of Materials. 32, 5, p. 1876-1886 11 p.

Research output: Contribution to journal › Article › peer-review

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49 Citations (SciVal)

262 Downloads (Pure)

2019

Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications

Wahila, M. J., Lebens-Higgins, Z. W., Butler, K., Fritsch, D., Treharne, R. E., Palgrave, R. G., Woicik, J. C., Morgan, B., Walsh, A. & Piper, L. F. J., 1 Feb 2019, In: APL Materials. 7, 2, 022509.

Research output: Contribution to journal › Article › peer-review

Open Access

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29 Citations (SciVal)

296 Downloads (Pure)

An introduction to classical molecular dynamics simulation for experimental scattering users

Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In: Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.

Research output: Contribution to journal › Article › peer-review

Open Access

5 Citations (SciVal)

9 Downloads (Pure)

crystal-torture: A Crystal Tortuosity Module

O'Rourke, C. & Morgan, B., 24 Jun 2019, In: The Journal of Open Source Software. 4, 38, p. 1-4 4 p., 1306.

Research output: Contribution to journal › Article › peer-review

Open Access

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139 Downloads (Pure)

Highly Anisotropic Thermal Transport in LiCoO₂

Yang, H., Yang, J.-Y., Savory, C., Skelton, J., Morgan, B., Scanlon, D. O. & Walsh, A., 19 Sept 2019, In: Journal of Physical Chemistry Letters. 10, 18, p. 5552-5556 5 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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19 Citations (SciVal)

279 Downloads (Pure)

Impact of Anion Vacancies on the Local and Electronic Structures of Iron-Based Oxyfluoride Electrodes

Burbano, M., Duttine, M., Morgan, B., Borkiewicz, O., Chapman, K., Wattiaux, A., Groult, H., Salanne, M. & Dambournet, D., 3 Jan 2019, In: Journal of Physical Chemistry Letters. 10, 1, p. 107-112 6 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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18 Citations (SciVal)

197 Downloads (Pure)

Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials

Whalley, L. D., Frost, J., Morgan, B. & Walsh, A., 26 Feb 2019, In: Physical Review B : Condensed Matter and Materials Physics. 99, 8, p. 1-11 11 p., 085207.

Research output: Contribution to journal › Article › peer-review

Open Access

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65 Citations (SciVal)

436 Downloads (Pure)

pyscses: a PYthon Space-Charge Site-Explicit Solver

Wellock, G. & Morgan, B., 20 Mar 2019, In: The Journal of Open Source Software. 4, 35, 1209.

Research output: Contribution to journal › Article › peer-review

Open Access

2018

Combined Atomistic and Semi-Continuum Modelling of Nanoionic Space Charge Regions

Wellock, G., Statham, J., Molinari, M., Parker, S. & Morgan, B., 17 Jun 2018.

Research output: Contribution to conference › Poster

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74 Downloads (Pure)

Combined DFT and Semi-Continuum Modelling of Space Charge Regions in Li₃OCl Solid Electrolytes

Wellock, G., Dean, J., Dawson, J., Canepa, P., Islam, M. & Morgan, B., 29 Nov 2018.

Research output: Contribution to conference › Poster

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156 Downloads (Pure)

Controlled hydroxy-Fluorination Reaction of Anatase to Promote Mg²⁺ Mobility in Rechargeable Magnesium Batteries

Ma, J., Koketsu, T., Morgan, B., Legein, C., Body, M., Strasser, P. & Dambournet, D., 16 Sept 2018, In: Chemical Communications. 54, 72, p. 10080-10083 4 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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15 Citations (SciVal)

128 Downloads (Pure)

Inducing High Ionic Conductivity in the Lithium Superionic Argyrodites Li_6+xP_1-xGe_xS₅I for All-Solid-State Batteries

Kraft, M., Ohni, S., Zinkevich, T., Koerver, R., Culver, S., Fuchs, T., Senyshyn, A., Indris, S., Morgan, B. & Zeier, W., 28 Nov 2018, In: Journal of the American Chemical Society. 140, 47, p. 16330-16339 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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397 Citations (SciVal)

795 Downloads (Pure)

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

O'Rourke, C. & Morgan, B., 17 Apr 2018, In: Physical Review Materials. 2, 4, p. 1-13 13 p., 045403.

Research output: Contribution to journal › Article › peer-review

Open Access

16 Citations (SciVal)

25 Downloads (Pure)

Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment

Ma, J., Li, W., Morgan, B., Światowska, J., Baddour-Hadjean, R., Body, M., Legein, C., Borkiewicz, O., Leclerc, S., Groult, H., Lantelme, F., Laberty-Robert, C. & Dambournet, D., 8 May 2018, In: Chemistry of Materials. 30, 9, p. 3078–3089 12 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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49 Citations (SciVal)

227 Downloads (Pure)

Open Access

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127 Downloads (Pure)

Benjamin Morgan

Research output

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