構造材料を対象とした原子スケールの精度を有するマルチ時間スケールモデルの構築
概要
We propose acceleration schemes for self-evolving atomistic kinetic Monte Carlo (SEAKMC), which is a promising technique for meso-timescale simulations while maintaining atomistic fidelity. The significant acceleration by a factor of up to ~100 is achieved through the acceleration schemes. Further, the accelerated SEAKMC is applied to the meso-timescale evolution of a cluster of irradiation-induced defects, and we observed the transformation process of the cluster into an energetically stable configuration beyond the molecular dynamics timescale. The proposed schemes here possess the efficiency, atomistic fidelity, and meso-timescale simulation capabilities, and would significantly contribute to the multi-scale modeling of the behavior of structural materials.
