Li 6 PS 5 Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries
due to its high ionic conductivity. In applications, this material is in a polycrystalline state with …

Ab initio calculations represent the technique of election to study material system, however,
they present severe limitations in terms of the size of the system that can be simulated. Often …

Traditionally, alloying and thermal treatment are considered as the main tools for design of
new materials. Application of first-principles simulations can significantly accelerate the …

This thesis focuses on the development and application of new methodologies for machine
learning potentials in atomistic simulations. The primary contribution of this work is the …

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 …

Metal/ceramic coatings and medium-entropy alloys or high-entropy alloys have received lots
of attention due to their outstanding mechanical properties and resistance of corrosion …