Local atomic magnetic moments in crystalline Fe were perturbed by the presence of dislocations. The effects were most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreased with distance. Local moments were calculated by using the locally self-consistent multiple scattering method for a super-cell containing a screw-dislocation quadrupole. Finite-size effects were found to be significant, indicating that dislocation cores affected the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations pointed to a need to study individual dislocations from first principles just as they appeared amid the surrounding atoms in large-scale classical force field simulations. An approach was proposed for the use of locally self-consistent multiple scattering to calculate local moments in sub-volumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocation dynamics.

Calculated Electronic and Magnetic Structure of Screw Dislocations in Alpha Iron. K.Odbadrakh, A.Rusanu, G.M.Stocks, G.D.Samolyuk, M.Eisenbach, Y.Wang, D.M.Nicholson: Journal of Applied Physics, 2011, 109, 07E159