Molecular dynamics simulations of Li

This study uses molecular dynamics simulations to investigate the recrystallization and thermal stability of LixTiO2 nanospheres (Li0.11TiO2, Li0.15TiO2, Li0.19TiO2, and Li0.23TiO2) as potential anode materials for lithium-ion batteries. Employing the Born-Mayer-Huggins interatomic potential, the simulations examined the structural evolution of the nanospheres during temperature cycling between 0 K and 2000 K, followed by controlled cooling. The results demonstrate that Li0.11TiO2, Li0.15TiO2, and Li0.23TiO2 form crystalline Ti-O layers upon recrystallization, while Li0.19TiO2 remains amorphous. During recrystallization, Li diffusion from the core to the surface, driven by Pauli repulsion, was observed in higher-lithium-content nanospheres. Analysis of cooled structures revealed that Li0.11TiO2, Li0.15TiO2 and Li0.23TiO2 maintained their structural integrity and exhibited both rutile and brookite channels. Radial distribution function analysis showed a consistent Ti-O bond length of approximately 2 Å across the temperature range. The findings suggest that LixTiO2 nanospheres (excluding Li0.19TiO2) possess promising structural stability and crystallinity at varying temperatures and lithium concentrations, making them potential anode materials for lithium-ion batteries. The presence of both rutile and brookite phases, along with Li diffusion behavior, provides valuable insights for optimizing the design of high-performance LixTiO2 anodes.