MD-Based Initial Model Generation for Inverse Renormalized MD

Abstract

In Renormalization Group MD (RGMD) performed using atomic-cluster-based particles, Inverse Renormalized MD (IRMD) is carried out on specified occasions to observe atomic motion in clusters. Then, on the begining of the IRMD, it is necessary to determine initial positions and velocities of atoms in clusters such that physical and/or mechanical coditions of clusters are consistent with those of member atoms. This paper proposes a new method, in which the intial model of the IRMD is generated taking into account the equilibrium of forces in and between clusters, incremental strain state and temperature in clusters. Initial model generation based on the new method has been carried out, for a case of Mode I crack propagation, using an RMD model extracted from MD simulation. It is shown that an initial model containing amorphous state around a crack tip can be generated using the proposed method.