Stress Intensity Factors of Continuum Fracture Mechanics at the Nanoscale

Abstract

The paper presents the analysis of the stress field in the neighborhood of the crack tip by molecular dynamics method implemented in a classical molecular dynamics code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The molecular dynamics simulations are aimed at computing continuum fracture mechanics parameters. Stress intensity factors for a copper plate with a central crack under Mode I and Mixed Mode loadings are evaluated with the help of atomistic modelling. The wide class of the computational experiments in LAMMPS is realized. The atomistic values of stress intensity factors are compared with the values obtained from continuum fracture mechanics considerations. It is shown that the continuum fracture theory successfully describes fracture even at extremely confined singular stress field of only several nanometers.