Multiscale Modelling and Measurements of Physical Properties

The main purpose of our research activities is to elucidate how functional properties of materials depend on their underlying atomic structure, types of crystal lattice defects and their spatial arrangement, dimensionality of nanostructures and surface properties. We currently focus on heteroepitaxial semiconductor films based on III-nitrides (2D structures, thickness 10-1000 nm), magnetic nanoparticles (Fe3O4, nanocubes 10-50 nm), aggregates of magnetic nanoparticles with low fractal dimensions (D <2) and macroscopic low-temperature behavior of transition metals. This research is carried out using a wide range of theoretical models (DFT, atomic models based on empirical and semi-empirical potentials, Monte Carlo, Landau-Ginzburg, cellular automata, Master equation), which are combined with experimental studies using electron microscopy (TEM, STEM, SEM, EBIC, EBSD), scanning probe microscopy (AFM, MFM, CPEM). We are developing several theoretical models for interpretations of the EBIC current, magnetic diffraction spectra, properties of magnetic nanoparticles and yield criteria for predictions of the onset of plastic deformation in bcc and hcp metals.

Research directions

elucidation of the origin of threading dislocations in III-nitride semiconductor heterostructures

formulation of ionic-covalent semi-empirical potentials for studies of extended defects in III-nitrides

synthesis, characterization and functionalization of nanoparticles for biology

development of equipments for measurements of specific absorption rates of magnetic nanoparticles in alternating magnetic fields

characterization of functional properties of materials using TEM (STEM), SEM (EBSD, EBIC), SPM (AFM, MFM, nanoEBIC, CPEM)

theoretical models for interpretations of EBIC contrast and of magnetic neutron diffraction spectra

experimental and theoretical studies of plastic deformation of bcc metals (V, Nb, Ta, Mo, W) incl. the effects of magnetism (Cr, Fe), and of hcp metals (Mg)

elucidation of the mechanisms of plastic deformation in high entropy alloys CoCrFeMnNi and in precipitation-strengthened FeNiCr steels

formulation of mesoscopic models of self-organization and pattern formation in correlated microstructural domains