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A06  Spin+Microstructure: Interplay between the atomic and the magnetic structure of extended defects

Prof. Dr. Herbert M. Urbassek (Department of Physics, TU Kaiserslautern)

In project A06, calculations addressing the effects of lattice defects and resulting strain on the spin are carried out. Here the interplay between spin and orbit that governs the lattice structure of a material as well as extended lattice defects such as dislocations and grain boundaries will be studied. Large-scale atomistic simulations using novel empirical interatomic potentials – so-called magnetic potentials – will be performed for the material iron, which is both a fundamental 3d metal as well as the core compound of application relevant alloyed steels. By including the spin as an additional degree of freedom the atomic structure and the local magnetic structure in the vicinity of lattice defects are simultaneously determined. The atomistically calculated magnetic properties are then used as input for micromagnetic simulations that allow one to study and control strain-induced spin phenomena in steel as experimentally investigated in B08 (Smaga, Beck).

Aim 1: Investigation of the magnetic structure of extended defects and interfaces in bcc Fe;

Aim 2: Extension of atomistic simulations to the mesoscopic scale with the help of micromagnetic simulations and determination of the properties of magnetic domain walls near extended defects.