A Molecular Dynamics Study for Lithium Metasilicate: Liquid and Quenched Supercooled States

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Abstract
A molecular dynamics (MD) simulation of the lithium metasilicate (Li2SiO3) system has been performed to study the dynamics and geometrical structure of a liquid state at 1673 K and a glassy state at 700 K. The long term dynamics of the glassy state is shown for the self-part of the van Hove correlation functions. In the glassy state, diffusion of lithium ion was found to occur mainly through jump motions among equilibrium sites surrounded by oxygen atoms. A geometric structural analysis with polyhedra made of oxygen atoms around lithium was applied to characterize the structure and dynamical behavior.