A molecular dynamics computer simulation was described according to which it was supposed that an infinite elastic continuum, containing a single edge crack, possessed elastic constants which were the same as those of the simulated crystal. It was further supposed that, if a given number of dislocations was emitted from the crack tip, then the positions of a fraction of them were determined by the observing the atomic configuration. The positions of the remaining fraction of dislocations in the continuum region were determined by means of the dislocation pile-up theory of micro-mechanics. By applying a flexible displacement boundary technique, dislocation penetration through the border could be described. The effect of dislocation pile-ups, as described by the micro-mechanics theory, could be demonstrated. The method overcame the drawback of the small size of the simulated sample.

The Correlative Reference Model and the Molecular Dynamics Simulation of Dislocation Emission. Q.Tang, T.Wang: Acta Mechanica Sinica, 1998, 30[4], 404-13