Damage nucleation from repeated dislocation absorption at a grain   boundary
  Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the incoming dislocation is accommodated. This process in turn determines the crack nucleation mechanism, as well as the critical strain and number of dislocations that can be absorbed before cracking. Slower strain rates promote earlier crack nucleation and a damage nucleation mode where cracking is preceded by dislocation emission. The simulation methodology presented here can be used to probe other types of boundaries as well, although multiple thermodynamically equivalent starting configurations are required to quantify the damage resistance of a given grain boundary. 
Zhiliang Pan, Timothy J. Rupert
cond-mat.mtrl-sci cond-mat.mes-hall