Computer simulation of crack growth. Molecular dynamics method

The aim of the study is to determine the stress intensity factors using molecular dynamics (MD) method. In the course of the study, a computer simulation of the propagation of a central crack in a copper plate was carried out. The simulation was performed in the LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator) software package. A comprehensive study of the influence of geometric characteristics (model dimensions, crack length), temperature, strain rate and loading mixing parameter on the plate strength, crack growth and direction was carried out. The article proposes a method for determining the coefficients of the asymptotic expansion of M. Williams' stress fields. The analysis of the influence of the choice of points on the calculation of the coefficients and the comparison of the results obtained with the analytical solution are carried out.