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MM: Fachverband Metall- und Materialphysik

MM 5: Topical Session Interface Dominated Phenomena - Poster

MM 5.14: Poster

Dienstag, 28. September 2021, 10:00–12:45, P

Ab-initio study of the Mo/SiC interfacial adhesion — •David Sebastian Kasdorf and Karsten Albe — Fachgebiet Materialmodellierung, Institut für Materialwissenschaft, TU Darmstadt, Otto-Berndt-Str. 3, Darmstadt D-64287, Germany

Mo-Si-based alloys are a potential alternative to commercially available Ni-based superalloys for high-temperature applications. While the optimization of corrosion, oxidation and creep behavior of Mo-Si-based alloys are the object of current research efforts, also materials that could act as a thermal barrier coating (and possibly bond coats) need to be identified in order to maximize the temperature capabilities. Failure modes like delamination and fractures often happen at the interfaces between the metallic substrate and ceramic top coats as the interfacial adhesion presents the limiting factor of the fracture toughness in the materials system.

We performed first-principles calculations to study the ideal work of separation and theoretical strength of Mo/SiC interfaces. In those calculations, bcc Molybdenum acts as a representative for Mo-Si-based alloys as a Mo solid solution phase is common in those alloys. Similarly, β-SiC was chosen as the second part of the interface since it is a typical high-temperature crystallization product of Si-based ceramic coatings.