First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries
Résumé
Using periodic density functional theory approaches, the thermodynamic stability of solid-solid interfaces generated during the conversion reaction of copper oxide which is a promising electrode material is investigated. Previous experimental results showed that conversion reactions generate a huge proportion of solid-solid interfaces among Cu 2O-Cu, Li 2O-Cu and Cu 2O-Li 2O. Interface grand potentials as a function of the voltage against LiLi + were computed in order to determine the chemical composition of the most stable interfaces. Then a structural model of the electrode material is proposed, based on the works of adhesion of the most stable systems identified in the first step.
Mots clés
Structural models
Solid-solid interfaces
Stable systems
Chemical compositions
Conversion reactions
Density functional theory
Diffusion in solids
Electrode material
First-principles calculation
Grand potential
Interfaces (materials)
Lithium-ion battery
Model structures
Periodic density functional theory