Ｍonte Carlo Simulation of the mixed alkali effect with cooperative jumps

概要

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In our previous works on molecular dynamics ~MD! simulations of lithium metasilicate (Li2SiO3), it hasbeen shown that the long time behavior of the lithium ions in Li2SiO3 has been characterized by the componentshowing the enhanced diffusion ~Le´vy flight! due to cooperative jumps. It has also been confirmed that thecontribution of such component decreases by interception of the paths in the mixed alkali silicate (LiKSiO3).Namely, cooperative jumps of like ions are much decreased in number owing to the interception of the path forunlike alkali-metal ions. In the present work, we have performed a Monte Carlo simulation using a cubic latticein order to establish the role of the cooperative jumps in the transport properties in a mixed alkali glass. Fixedparticles ~blockage! were introduced instead of the interception of the jump paths for unlike alkali-metal ions.Two types of cooperative motions ~a pull type and a push type! were taken into account. Low-dimensionalityof the jump path caused by blockage resulted in a decrease of a diffusion coefficient of the particles. The effectof blockage is enhanced when the cooperative motions were introduced.
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