On high temperature oxidation resistance: Towards the materials genome of high temperature alloys

The efficiency of a heat engine increases with increasing service temperature. This leads to a demand for material that can withstand aggressive environments and sometimes also high load at higher and higher temperature. That is the rationale for the work of this thesis. It is divided into two parts, both addressing model alloy systems for components used in oxidizing high temperature environments. In the first part the phase equilibria and phase diagrams of Ni-Ru and Al-Ni-Ru are investigated from a thermodynamic point of view using the well known Calphad method. In particular, the debated existance of a miscibility gap between the aluminides NiAl and RuAl is considered. This led to a combined ab initio/Calphad approach and it is suggested that there is a miscibility gapat low temperature. In the second part, first of its kind diffusion simulations in oxides are performed in the technologically important Fe-O and Cr-O systems. In the simulations, the moving phase boundary problem is solved with use of temperature and composition dependent diffusion coefficients, that are evaluated for complex oxide phases modeled with up to four sublattices. This type of simulations attracts a lot of interest and it looks very promising for future extension to higher order systems.