Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials

Datasets

DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes

Dataset

Supporting data for Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12

Dataset

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

Dataset

DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2

Dataset

Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces

Dataset

Computational Supporting Dataset for "Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries"

Dataset

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

Dataset

DFT Dataset: Mg Intercalation into (OH,F)-Substituted Anatase TiO2

Dataset

Dataset for "Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study"

Dataset

Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2"

Dataset

DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

Dataset

Research Output

lattice_mc: A Python Lattice-Gas Monte Carlo Module

Research output: Contribution to journal › Article

A Reversible Phase Transition for Sodium Insertion in Anatase TiO₂

Research output: Contribution to journal › Article

Influence of rotational distortions on Li⁺- and Na⁺- intercalation in anti-NASICON Fe₂(MoO₄)₃

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a DFT study of lithium titanate spinel surfaces

Research output: Contribution to journal › Article

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li₇La₃Zr₂O₁₂

Research output: Contribution to journal › Letter

bsym - A basic symmetry module

Research output: Contribution to journal › Article

Computational Modelling of Point Defects in Lithium Garnets

Research output: Contribution to conference › Poster

Role of Spin-Orbit Coupling in the Electronic Structure of IrO₂

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

Lithium-ion conductivity in Li₆Y(BO₃)₃: a thermally and electrochemically robust solid electrolyte

Research output: Contribution to journal › Article

The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries

Research output: Contribution to journal › Article

Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

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

Research output: Contribution to journal › Article

Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO₂

Research output: Contribution to journal › Article

Projects

Atomistic Simulation of Lithium-Ion Diffusion in (Li,Al)-Spinel Solid Lithium Electrolytes

Project: Research-related funding