Our activities

In the case of quantum mechanics, we focus on the theoretical study of the electronic structure and mechanical and magnetic properties of materials containing extensive structure defects (grain boundaries, antiphase and phase boundaries). We are also engaged in the studies of surface properties and phenomena. We build on the fundamental equations of quantum mechanics, which enables us to understand better the internal structure of materials and the connections between their structure and technically essential properties. We study, for example, magnetic nanoparticles, materials with a surface-induced magnetism or with potential use for hydrogen storage or silicon carbides.

If it is not necessary to use a detailed view of quantum mechanics and we are interested in the behaviour of materials under different conditions, we can reach for thermodynamics and phase-equilibria calculations. We model the phase diagrams of complex metal systems, which are interesting both from the point of view of material research and physico-chemical properties. For example, we study thermoelectrics, potential hydrogen storage materials and special steels. We are interested in sigma and Laves phases, which significantly influence the mechanical properties of materials. We also introduce new descriptions of structures at low temperatures or optimise existing models so that they fully describe the physical nature and behaviour of materials.

The phenomena we study are subjected to experimental analysis at cooperating workplaces using electron microscopy, X-ray diffraction, or thermal analysis.

In addition to all this, we also teach Physical Chemistry, Materials Chemistry of Metals, Advanced Modelling of Solids, etc.

In layperson's terms

Most of the technically significant properties of materials originate from the behaviour of electrons, which can be considered a kind of glue holding the atoms of a solid together. If we understand and describe the influence of electron behaviour on material properties well, we can easily design new materials with predefined technical parameters using computer modelling. Based on modelling, we can recommend the most promising material composition and structure to technologists, substantially reducing personally and financially demanding experiments.

If it is necessary to understand material behaviour depending on pressure, temperature and chemical composition, which is still very challenging for quantum mechanics, it is better to use the laws of classical thermodynamics. In simple terms, it is better to calculate the energies of the individual structures and combine them so that the total energy is as low as possible. By analysing the stability of structures under different conditions, we can find stability areas of technologically interesting materials.

Available equipment​

For quantum-mechanical calculations of the electronic structure of solids, we use programs based on the Density Functional Theory (DFT) VASP and WIEN2k. The WIEN2k program includes a full crystal potential and uses the augmented plane wave method. The VASP program uses the pseudopotential method and the projector augmented wave method. Programs enabling the calculation of phonon spectra and thermodynamic quantities derived from them - Phonon and Phonopy - are superimposed on the above-mentioned methods.

Quantum-mechanical calculations are performed on a computing cluster, part of our group equipment, and on several computing centres.

For thermodynamic modelling (calculations of Gibbs energies and other thermodynamic quantities of the studied phases and rendering of phase diagrams), we use programs that search for the absolute minimum of Gibbs energy. We use PANDAT and Thermo-Calc software, commonly used in leading workplaces worldwide.

Thermodynamic calculations are performed on personal computers and do not require unique computing clusters. Thermodynamic databases are edited using commonly available software.
The Grapher program is available for creating graphs (including three-component phase diagrams).

For students

As part of ongoing research and pedagogical activities, we offer cooperation in independent projects; final projects (students of the programme Chemistry) and bachelor's (students of the programme Chemistry with a view to Education), diploma and doctoral theses. Working on pedagogical topics in physical chemistry, metallic materials or computational modeling is also possible. We will be happy to show you our workplace and discuss the possibilities of involvement in our activities.

Do not be afraid to contact us .

Where to get information

If you are interested in any information, please do not hesitate to contact any member of our group, which includes:

Publications