分子動力学シミュレーションを用いたPhase-field Crackモデルの損傷幅に関する検討

抄録

This study aims to calculate the transition zone parameter, that is used in the formulation of phase-field crack (PFC) model, using molecular dynamics (MD) simulation, and use the value into PFC simulation. Firstly, a quantitative evaluation of intactness is conducted by examining the distribution of local densities, which are calculated within a representative volume in a molecular dynamics model based on the information of coordinates of the atoms. The variety in these local densities are triggered by crack propagation, which shows the difference in conformations between the region near the crack and the region distant from the crack. The spatial distribution of the intactness is fitted to an exponential curve by least squares method. From this distribution, the value of transition zone parameter is estimated. The result of PFC simulation using this newly determined value of transition zone parameter is compared to the result of MD simulation. Discussion is made in terms of the geometry of crack path.