PhD Thesis:

Coupling Ab Initio Calculations to PVD Synthesis of Thin Films – A Multi-Methodic Approach

Supervisor:

Prof. Jochen M. Schneider (RWTH)

Thesis Abstract:

First principles simulations are utilized to develop a kinetics based model of physical vapor deposition (PVD) synthesis that predicts metastable thin film formation, enhancing durability and performance in demanding applications. By capturing defects, off stoichiometry, and rapid non equilibrium growth, thermodynamic–kinetic maps are obtained, forecasting phase formation during PVD synthesis. This predictive framework enables accelerated materials deployment relevant for the green energy transition, renewable materials manufacturing, and the transportation sector.

Publications:

•Christian Gutschka et al. “Metastable AlB2 structured TM-Si-B2±z (TM=Ti, Zr, Hf) solid solutions from first-principles”. In: Acta Materialia 289(2025), p. 120857.