原子構造体の不安定変形モード解析

概要

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An analytical method for evaluating the unstable deformation mode of atomic structures is proposed. The instability criterion is given as positiveness of the minimum eigenvalue of matrix, which consists of second derivation of potential energy with respect to atomic coordinate. The eigenvector for the minimum eigenvalue indicates the relative displacement of atoms at the beginning of instability, which is the "unstable deformation mode". The validity of method is examined by tensile simulations of a cracked atomic structure under two different boundary conditions. Owing to the difference, two types of unstable deformation, crack propagation and dislocation emission, are observed in the simulations. The beginnings of instability and their unstable deformation mode are successfully picked up by the proposed method.
一般社団法人日本機械学会の論文
2003-05-25