Paket 1 "Fe-Pd-X Thin Film-Polymer Composites for Sensor Applications" - Ab initio evaluation of phase stability, magnetism and twon boundary mobility in ternary Fe-based shape memory materials

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First principles calculations of ternary Fe-Pd-X and Fe-Pt-X alloys are performed in order to find new compositions with optimized intrinsic properties related to the magnetic shape memory effect observed in these materials. Special emphasis will be made on the impact of magnetic excitations on structure and lattice dynamics as well as the specific influence of a third element on the interplay between between static displacements, magnetic excitations and martensitic transformation. In addition, large scale ab initio simulations will be carried out in order to gain fundamental understanding of origin of the large static displacements in disordered Fe-Pd and their relationship to the magnetic shape memory behavior. The work will concentrate on the elements Pt, Ga and Ge, which enhance the static displacements, the elements Mn and Cr, which enhance the magnetic excitations, as well as Cu, Ag and Au, which effectively allow the optimization of the Fe-content, while maintaining a specific valence electron concentration. This project is part of the joint collaboration Fe-Pd-X thin film-polymer composites for sensor applications.