Complex Concentrated Alloys
The project group aims at the computational design and accelerated exploration of complex concentrated alloys (CCAs) and related concepts such as multi-principal element alloys and high entropy alloys (HEAs). Mechanical, thermodynamic and materials properties are investigated by means of computer simulations in close collaboration with experimental and theoretical partners at MPIE and worldwide.
The various activities in the group related to
- Method development for advancing thermodynamic ab initio approaches to complex alloys (in particular efficient tools for capturing lattice vibrations and magnetic fluctuations),
- Interstitial defects and impact on stacking fault energies for complex alloys,
- Screening of magnetic properties of high entropy alloys,
- Phase stability and short-range order in multi-component alloys,
aim on extending the previously developed tools applied to unaries and selected ordered compounds for capturing magnetic and lattice free energy contributions towards more complex, multi-component alloys alas high entropy alloys. The developed methods are applied to screen for new promising alloys with desired magnetic and mechanical properties.