繰り込み変換分子動力学の開発 (第1報)
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概要
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By applying a renormalization technique to atomistic models, it is shown that molecular dynamics (MD) can be extended to simulate mezzo-scale phenomena of arbitrary time scale. The particles in the extended MD are renormal-ized atomic clusters and their interactions can be obtained by multiplying a coefficient to atomic interactions. The coefficient value can be determined based on tensile fracture simulations of bars using the extended MD itself. The motions of the particles in the extended MD are described by a mixture of quasi-static and dynamic motions, their mixing rate being determined by the cluster size and strain rate. It is also shown that the quasi-static motion can be obtained by modifying the standard MD scheme so that the quasi-static motions are realized as the time average for arbitrarily specified time interval. Finally, the method of numerical simulations is presented based on these results.