715 分子動力学法による結晶粒の形態変化のシミュレーション(GS4(1) 数理解析,計算力学,シミュレーション,第一原理計算)

概要

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Molecular dynamics simulations on the grain boundary behavior was simulated. This study is motivated to estimate the stability of grain boundaries and observe their motion based on the atomistic considerations, so that the results are able to be applied for multi-scale analyses such as one by using the phase field model. First, the grain-boundary energy is calculated as a function of misorientation angle, which revealed that several specific angles exhibit cusp-like low values. Secondly, change in morphology of a grain which is embedded in a bulk single crystal is simulated. Grains surrounded by stable grain boundaries are stable and do not show rotation or motion, while unstable grains change their shape or orientation. Finally the temperature dependence is simulated resulting in the grain contraction at high temperature even though the grain is stable at low temperature.
2006-08-03