A5102886730- Intermetallics and Advanced Alloy Properties
- Metallurgical and Alloy Processes
- Metal and Thin Film Mechanics
- High Temperature Alloys and Creep
- Semiconductor materials and interfaces
- nanoparticles nucleation surface interactions
- Electronic Packaging and Soldering Technologies
- Thermodynamic and Structural Properties of Metals and Alloys
- Metallurgical Processes and Thermodynamics
- Advanced Materials Characterization Techniques
- Microstructure and Mechanical Properties of Steels
- Rare-earth and actinide compounds
- Advanced Thermodynamics and Statistical Mechanics
- Microstructure and mechanical properties
- MXene and MAX Phase Materials
- Heusler alloys: electronic and magnetic properties
- Surface and Thin Film Phenomena
- ZnO doping and properties
- Magnetic and transport properties of perovskites and related materials
- Semiconductor materials and devices
- High-pressure geophysics and materials
- Boron and Carbon Nanomaterials Research
- Nuclear Materials and Properties
- Aluminum Alloy Microstructure Properties
- Gas Sensing Nanomaterials and Sensors
Masaryk University
2013-2024
Czech Academy of Sciences, Institute of Physics of Materials
2010-2023
Central European Institute of Technology – Masaryk University
2012-2019
Central European Institute of Technology
2012-2019
École pour l'informatique et les nouvelles technologies
2012
Czech Academy of Sciences
2009-2012
Munich Security Conference
1973-1974
Calculated magnetic moments for the (101) rutile-structure SnO 2 surface.
We have performed a quantum-mechanical study of series stoichiometric Ni2MnSn structures focusing on pressure-induced changes in their magnetic properties. Motivated by the facts that (i) our calculations give total moment defect-free higher than experimental value 12.8% and (ii) state is predicted to be more sensitive hydrostatic pressures seen measurements, focused role point defects, particular Mn-Ni, Mn-Sn Ni-Sn swaps Ni2MnSn. For most defect types we also compared states with both...
Thermodynamic modelling of the Ti–Mn system based on new experimental data backed by DFT calculations and structure determination for TiMn<sub>3</sub>.
Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, where X stands for Si, Cr, Mo, W, Ta) were investigated using the pseudopotential VASP (Vienna Ab initio Simulation Package) code employing PAW-PBE (Projector Augmented Wave - Perdew Burke-Ernzerhof) pseudopotentials. Full relaxation was performed all structures studied including reference states elemental constituents equilibrium structure parameters as well bulk moduli...
We use quantum-mechanical calculations to test a hypothesis of Glover et al. (J. Mag. Mater. 15 (1980) 699) that Co atoms in the Fe 2 AlCo compound have on average 3 and their second nearest neighbor shell. simulated four structural configurations including full Heusler structure, inverse polymorph two other phases matching this idea. The highest thermodynamic stability at T = 0 K is indeed predicted for one with distribution according However, small energy differences among three studied...
We present a combined experimental and theoretical study of surface-related magnetic states in TiO2. Our experiments on nano-sized thin films pure TiO2 have suggested that the observed room-temperature magnetism originates from defects, particular, surface as well point such oxygen vacancies located mainly at surface. Clarifying this phenomenon is very important for harnessing properties pristine future spintronic applications but detailed investigation demanding. Therefore,...
We combine theoretical and experimental tools to study elastic properties of Fe-Al-Ti superalloys. Focusing on samples with chemical composition Fe71Al22Ti7, we use transmission electron microscopy (TEM) detect their two-phase superalloy nano-structure (consisting cuboids embedded into a matrix). The both phases, Fe66.2Al23.3Ti10.5 for Fe81Al19 (with about 1% or less Ti) the matrix, was determined from an Energy-Dispersive X-ray Spectroscopy (EDS) analysis. phase is found be rather strongly...
Structural properties and energetics of Cr-based Z-phases (CrNbN, Cr(Nb,V)N CrVN) were investigated using the Vienna ab initio simulation package (VASP) code employing projector augmented wave (PAW) pseudopotentials by means both local density approximation (LDA) generalized gradient (GGA) for exchange correlation term. The geometry all studied phases including NbN, VN elemental constituents (nonmagnetic bcc Nb V antiferromagnetic Cr) was fully relaxed, providing equilibrium structure...
Neutron activation analysis with chemical separation after irradiation was applied to the determination of some toxic elements, especially Hg, As, Se, Sb, Sn and Br in Bavarian Rivers. The a distillation method earlier described by K. Samsahl. sampling places were sometimes chosen near plastics factories, using chlorine alkali electrolysis. We found concentrations mercury plants up 250 ppm dry weight tin 3000 ppm. upper level arsenic river sediments about 40 ppm, whereas selenium present...
Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties phenomena. It provides understanding matter at the atomic scale with an unprecedented level details accuracy. In present contribution, state-of-the-art ab calculation methods in solids are briefly reviewed application calculated total energy differences between various phases (lattice stabilities) is illustrated on construction phase diagrams by CALPHAD...
This work presents a comprehensive and detailed ab initio study of interactions between the tilt Σ5(210) grain boundary (GB), impurities X (X = Al, Si) vacancies (Va) in ferromagnetic fcc nickel. To obtain reliable results, two methods structure relaxation were employed: automatic full finding minimum energy with respect to lattice dimensions perpendicular GB plane positions atoms. Both provide comparable results. The analyses following phenomena are provided: influence defects on structural...
We analyse, from first-principles, the energetics and magnetic ordering of sigma phases in Co-Mo Fe-Mo systems. Total energy differences between phase Standard Element Reference (SER) structures are calculated whole concentration range at equilibrium volumes by means the linear muffin-tin orbitals method atomic-sphere approximation (LMTO-ASA), full-potential linearised augmented-plane waves (FLAPW) pseudopotential approach. They compared with enthalpy formation of sigma obtained equilibria...