MD study of the mixed alkali effect in terms of the potential surface in the lithium-potassium metasilicate glass

Interception of jump path among the unlike alkali ion sites has been found in a previous molecular dynamics study of lithium-potassium metasilicate ((Li,K)SiO3) glass. The cause for the interception leading to the mixed alkali effect has been studied in terms of the potential surfaces. A site mismatch between the unlike ions with respect to the potential energies has been clearly observed, The activation energies of the jumps have been evaluated, The jump path of each kind of alkali ions has been visualized and the jump motions in such a path have been described from a standpoint of the mixed alkali effect.