Interfacial properties of high-technology materials from first principles
Title: Interfacial properties of high-technology materials from first principles
DNr: NAISS 2024/5-10
Project Type: NAISS Medium Compute
Principal Investigator: Levente Vitos <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2024-02-01 – 2025-02-01
Classification: 10304 20506


In view of the environmental and energy problems, the need for the development of appropriate high-technology materials (HTMs) with specific behaviors is becoming of uttermost importance for all industrial countries. High entropy alloys (HEAs) are new innovative materials where the intrinsic properties show extraordinary features due to essential core effects. Advanced Fe-based alloys (FEAs) show multiple-hardening effects which ensure outstanding mechanical characteristics. Both families of HTMs are promising candidates to make the long-expected breakthrough in a series of technological sectors. Today developers lack a general understanding of the physics and chemistry of these materials which limits the exploration of their full capacity.Our objective is to establish a critical knowledge of the fundamental properties of HTMs using first-principles theory. We will develop atomic level theories behind the surface and bulk properties, single/multi-phase formation, lattice defects and plastic deformation. We will study, understand, describe and model the behavior of HEAs and FEAs with special emphasis on their magnetic states. This will be reached by integrating quantum-mechanical modelling with world-leading expertise on HTMs. The formulated scientific questions ensure cutting-edge research and education on the highest international level and have impact on metalworking and ultra-high strength structural materials, making the proposal attractive to material developers as well.