Abstract
Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated the local moments using the Locally Self-consistent Multiple Scattering (LSMS) method for an 1848 atom supercell containing a screw- dislocation quadrupole. The atomic positions were determined by relaxation with an embedded atom force field. Finite size effects are found to be significant for this small cell size indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations point to a need to study individual dislocations from first principles just as they appear amidst surrounding atoms in large scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in sub-volumes of large atomic configurations generated in the course of classical MD simulation of dislocation dynamics is discussed.
