Tungsten diboride alloyed with transition metals provides an opportunity to obtain
exceptional mechanical, physical, and chemical properties. We report a strategy for …

Ceramics face an everlasting challenge from their intrinsic brittleness at room temperature,
which can lead to early-stage catastrophic failures. The fatal disadvantage primarily results …

While recent advances have demonstrated highly efficient and stable perovskite light-
emitting diodes (LEDs), blue perovskite LEDs still show low performance compared to …

A deeper understanding of vacancy-induced effects in ceramics may lead to optimized
material design and improved mechanical properties. However, current research primarily …

Abstract Multi-Principal-Element Nitrides (MPENs) are an emergent alternative gaining
attention for protective coatings due to the promise of outstanding tribomechanical …

Protective CrN-based coatings are of interest for applications requiring a combination of
corrosion resistance and toughness. Here, the processing-microstructure-properties …

Zirconia ceramics are renowned for their exceptional thermal stability, corrosion resistance
and wear resistance, making them a key material in the fields of aerospace and military …

We investigate the effect of selected N and Ti point defects in $ B $1 TiN on N\, 1s and Ti\, 2p
$ _ {3/2} $ binding energies (BE) by experiments and {\it ab initio} calculations. X-ray …

The strength of refractory ceramics is much limited by their brittleness. Counterintuitively, we
observe simultaneous high hardness and metallic-like ductility in highly overstoichiometric …

In this thesis I focus on combining the high accuracy of first-principles calculations with
modern machine learning methods to make large scale investigations of industrially relevant …