MOLECULAR-DYNAMICS STUDIES OF LITHIUM INJECTION IN MODEL CATHODE ELECTROLYTE SYSTEMS/

Molecular dynamics simulations of lithium injection in lithium metasil icate-WO3, systems have been performed. Lithium ion penetration is mor e prevalent in amorphous WO3 in comparison to the crystalline form. Mi gration dynamics can be augmented through an increase in the simulatio n temperature or by decreasing the coulombic repulsion between the tun gsten and lithium ions. For crystalline WO3, Li+ injection is dependen t on the orientation of the crystal. Lithium penetration is more prono unced for the crystal with the (001) orientation than in the (110) ori ented crystal, where there is only limited Li+ diffusion.