A molecular dynamics study of enhanced dynamics and self-healing processes in nano-porous lithium metasilicate systems

Molecular dynamics (MD) simulations of porous lithium metasilicate (Li2SiO3) systems have been done to clarify the mechanism of enhanced dynamics. In the porous lithium metasilicate system, enhancement of the diffusion coefficient of Li ions having the maximum in the medium density region is predicted in the NVE condition. Increasing of the diffusion coefficient occurred with decreasing density with rearrangement of coordination polyhedra, LiOx, and it means the importance of caging dynamics of ions. The formation of larger voids is observed after the maximum. Comparison of results of porous metasilicates and porous lithium disilicates revealed that how the contents of Li ions affected the dynamics of Li ions in porous systems. Self-healing processes in NPT conditions after the runs in NVE conditions are also examined and structural changes during the healing processes are characterized.