Abstract
Cubic spinel Li1+xTi2O4 is a promising electrode material because it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable cyclability. The present work is a multiphysics and multiscale study of Li1+xTi2O4 that combines first-principles computations of thermodynamic and kinetic properties with continuum scale modeling of lithiation–delithiation kinetics. Density functional theory calculations and statistical mechanics methods are used to calculate lattice parameters, elastic coefficients, thermodynamic potentials, migration barriers, and Li diffusion coefficients. These computations were performed at a temperature of 800 K to magnify the kinetic effects. These quantities then inform a phase field framework to model the coupled chemo-mechanical evolution of electrode particles. Several case studies accounting for either homogeneous or heterogeneous nucleation are considered to explore the temporal evolution of ...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
