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

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The project is concerned with a theoretical investigation of the effects of lattice defects and resulting strain on the spin. In particular, the interplay between spin and orbit that influences 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 magnetic potentials will be performed for iron, which is both a fundamental 3d metal as well as the core compound of 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.