Abstract
A multiscale computational scheme is proposed for ion dynamics that allows modeling based on primary information—data on the chemical composition of the material and its crystal structure. The scheme includes quantum mechanical and molecular dynamics modeling as well as Monte Carlo simulation of ion and electron dynamics taking into account the real crystal structure. Approbation of the proposed approach is carried out on a silicon oxide memristive element. The results of computational experiments are presented that demonstrate the stages of growth and destruction of a conductive filament under the action of a time-varying voltage.
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