Computational Materials Science

Computer-aided modelling ranging from quantum, via atomistic to continuum level is used to support and interpret experimental observations, as well as to explore new basic-research areas.  

We use ab initio quantum-mechanical calculations to study phase stability, lattice parameters, and elastic and thermodynamic properties of advanced structural and functional materials, e.g. various transition metal – aluminium - nitride compounds. A special attention has been paid to effects of additional alloying elements on the structural and mechanical properties. The modelling is performed in a close conjunction with experimental work on these materials.  

Other activities involve ab initio studies of mechanical and thermal properties of intermetallics (mostly TiAl-based) and complex oxides, phase transformations in shape memory alloys (NiTi), electronic structure studies of semiconducting nitrides (e.g., band alignment in the ScN-GaN system, electron energy-loss spectroscopy of AlGaN and InGaN alloys), multi-scale/multi-method modelling of nanostructured materials (carbon fullerenes and nanotubes; gold nanoparticles), and a combined ab initio and finite element method investigations of the stress redistribution in nanocomposite materials.


Link to the Computational Materials Science Group

Charge density and spin orientation in a CrN-TiN superlattice