分子動力学・連続場変換法によるCu-Zr系金属ガラスのせん断変形機構解析

Abstract

We conducted molecular dynamics (MD) simulation on simple shear deformation of Cu-Zr metallic glass. A metallic glass model is prepared by rapid quench from an equilibrium melting state. Shear deformation process is simulated by applying stepwise affine-displacement which is followed by structural relaxation for a certain time interval. Present MD simulation demonstrated typical deformation behavior of metallic glasses including elastic response, yielding and nucleation and growth of shear bands in the atomistic scale. To obtain a course-grained picture of the deformation, we transformed the atomistic relative displacements into a continuously differentiable field using the Gauss-type radial basis function (RBF). This analysis revealed that local structural relaxation and their percolation play a dominant role on the formation of shear band. We also revealed that source and sink of divergence of the displacement velocity have a side-by-side configuration due to accommodative motion for relaxation. These results indicate that the continuous field transformation by RBF is effective to understand the plastic deformation mechanism of metallic glasses.