A computer simulation model based on the principle of cellular automata and molecular dynamics is developed for the problem of dislocation structure formation. The presented simulations show the influence of the used material data for f.c.c. and b.c.c. crystals, the cut-off radius used for simulation, the load conditions (tensile, relaxation and cyclic deformation), and the load direction in the glide plane. Also, an approach is presented which is based on non-linear non-equilibrium thermodynamics and self organisation theory. This dissipative approach enables us to state qualitatively and quantitatively the conditions which lead to dislocation structures. The ‘Bauschinger-effect’ is simulated on a microscopic level.