2016/09/28 by Tonghu Jiang, Jiang, Tonghu, Shiva Rudraraju +9
Engineering · Physics and Astronomy · #Advancements in Battery Materials #Extraction and Separation Processes #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and interfaces #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1609.08713
12 pages, 10 figures
arxiv created 2016/09/28 · openalex publication_date 2016/09/28 · arxiv updated 2016/09/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Cubic spinel Li\rm 1+xTi2O4 is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable cycleability. The present work is a multi-physics and multi-scale study of Li\rm 1+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 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 maximum principle stress values, which serve to indicate stress localization and the potential for crack initiation, during lithiation and delithiation.