(分子動力学+マイクロメカニクス)接合モデルによるき裂進展過程のシミュレーション : 第1報, モデルの提案とその検討

抄録

Molecular dynamics is applicable for only a small region of simulation. To simulate a large region. it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model in which molecular dynamics is combined with micromechanics. We apply a molecular dynanics model to the crack tip region and apply a micromechanics model to the surrounding region. Problems exist at the boundary. In this study, we solve the boundary problems and devolop a method for combining molecular dynamics with micromechanics. We make possible the simulation of the process of crack propagation and dislocation increase. In order to examine the vaildity of this model, we use α-iron in simulation. If the proposed model is valid, stress and displacement must vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our results show that the two parameters vary continuously across the boundary.