Nanoscale void nucleation and growth and crack tip stress evolution ahead of a growing crack in a single crystal.

A constrained three-dimensional atomistic model of a cracked aluminum single crystal has been employed to investigate the growth behavior of a nanoscale crack in a single crystal using molecular dynamics simulations with the EAM potential. This study is focused on the stress field around the crack tip and its evolution during fast crack growth. Simulation results of the observed nanoscale fracture behavior are presented in terms of atomistic stresses. Major findings from the simulation results are the following: (a) crack growth is in the form of void nucleation, growth and coalescence ahead of the crack tip, thus resembling that of ductile fracture at the continuum scale; (b) void nucleation occurs at a certain distance ahead of the current crack tip or the forward edge of the leading void ahead of the crack tip; (c) just before void nucleation the mean atomic stress (or equivalently its ratio to the von Mises effective stress, which is called the stress constraint or triaxiality) has a high concentration at the site of void nucleation; and (d) the stress field ahead of the current crack tip or the forward edge of the leading void is more or less self-similar (so that the forward edge of the leading void can be viewed as the effective crack tip).