Prediction of the plastic deformation behavior of single crystals, based upon the collective dynamics of dislocations, was a continuing challenge to computational materials science. The difficulty lay in the inability of existing dislocation dynamics codes to handle a sufficiently large number of dislocation lines, and establish a statistically representative model of crystal plasticity. A new massively-parallel dislocation dynamics code was developed that was capable of modelling million-dislocation systems by using thousands of processors. An important feature of this code was considered: the mobility laws dictating the behavior of individual dislocations. They were material inputs to dislocation dynamics simulations and were based upon the understanding of dislocation motion at the atomistic level.

Mobility Laws in Dislocation Dynamics Simulations. W.Cai, V.V.Bulatov: Materials Science and Engineering A, 2004, 387-389, 277-81