
Electronic structure and mechanical properties of interfaces in solids
Češka, Jakub ; Šesták, Petr (referee) ; Černý, Miroslav (advisor)
In this work I focus on a theoretical study of the properties of transition metal nitrides (TiN, AlN and VN in the rocksalt structure). In addition to the nitrides themselves, I focus on the interface in systems of multilayers consisting of pairs of these nitrides. For nitrides, I predict the lattice parameter and cleavage energy using ab initio calculations. For the interface, the main goal is to predict the cleavage energy of the interface and to predict the influence that an atom substituted in one of layers on the interface has on the value of cleavage energy. According to the calculations performed, an oxygen atom substituted in the interface has a significant influence on the value of cleavage energy. The value of cleavage energy for the interface with an oxygen atom differs significantly from that for the pure interface. Whether there was a decrease or an increase depended on which of the layers at the interface the oxygen atom was substituted in.


Computer modeling of twinboundaries in shape memory alloys
Heczko, Martin ; Pokluda, Jaroslav (referee) ; Zelený, Martin (advisor)
This Master‘s thesis is focused on theoretical study of twinning in magnetic shape memory alloys based on Ni2MnGa using ab initio calculations of electronic structure within the projector augmented wave method. In particular, the effect of increasing concentration of manganese at the expense of gallium was studied on total energy and stress profiles along different deformation paths in the (101)[101] shear system of nonmodulated martensite. Further, this work deals with the effect of the concentration of manganese on the energy of planar fault caused by presence of partial dislocation due to motion of twin boundary. The results show that the shear modulus in studied shear system increases with the increasing concentration of manganese as well as energy barrier and deformation characteristics along shear deformation paths increases, which makes the shear more difficult in Mnrich alloys. Increasing concentration of manganese also leads to rising the planar fault energy. All these effects can be responsible for lower mobility of twin boundaries in alloys with higher concentration of manganese.


Topological band theory of relativistic spintronics in antiferromagnets
Šmejkal, Libor ; Jungwirth, Tomáš (advisor) ; Kuneš, Jan (referee) ; Shick, Alexander (referee)
Nanoelectronics and spintronics are concerned with writing, transporting, and reading information stored in electronic charge and spin degrees of freedom at the nanoscale. Past few years have shown that two spintronics effects discovered in the 19th century, namely anisotropic magnetoresistance and anomalous Hall effect, can be used also for sensing antiferromagnetism which opened the field of antiferromagnetic spintronics. The more than a century of controversial studies of these effects have shown their relativistic spinorbit coupling and spinpolarisation symmetry breaking origin. However, a complete understanding of these effects and a fully predictive theory capable of identifying novel suitable antiferromagnetic materials are still lacking. Here, by extending modern symmetry and topology concepts in condensed matter physics, we have further developed the theory of anisotropic magnetoresistance and spontaneous Hall effect. Our approach is based on magnetic symmetry and topology analysis of antiferromagnetic energy bands, Bloch spectral functions, and Berry curvatures calculated from the stateofthe art firstprinciple theory. This guided us to the prediction of two novel, previously unanticipated effects: relativistic metalinsulator transition from antiferromagnetic Dirac fermions, and crystal Hall...


Computational prediction of solubility limits in solid solutions
Fikar, Ondřej ; Friák, Martin (referee) ; Zelený, Martin (advisor)
This diploma thesis is focused on a theoretical study of the phase stability of solid solutions in selected aluminium and silver alloys. The ab initio calculations were performed using projected augmented waves method and the thermal dependencies of thermodynamic quantities were acquired using phonon calculations. The main focus of this work is the of aluminiumgermanium alloy, while the other examined alloys (AlPb, AgGe and AgPb) serve the purpose of comparison of the solid solubility prediction and its reliability in systems with different composition. The temperatures, at which the solid solutions become stable, were evaluated using the energy difference between possible states and this evaluation was carried out for different contributions to the total energy. Also the electronic and phonon densities of states were calculated for all pure elements and solid solutions. The temperatures of solubility were compared to the experimental ones provided by the CALPHAD method and the individual contributions to the total energy were determined and depicted. The results obtained in this work tend to underestimate temperatures of solubility of individual solid solutions by hundreds of Kelvin.


Quantummechanical study of magnetic properties of superalloy nanocomposite phase Fe2AlTi
Slávik, Anton ; Miháliková, Ivana ; Friák, Martin ; Všianská, Monika ; Šob, Mojmír
The L21structure Fe2AlTi intermetallic compound is one of the two phases identified in FeAlTi superalloy nanocomposites. Experimental data related to lowtemperature magnetic properties of this Heusler compound indicate that magnetic moment is about 0.1 Bohr magneton per formula unit. In contrast, previous quantummechanical calculations predicted Fe2AlTi to have much higher magnetic moment, 0.9 Bohr magneton per formula unit. In order to solve this discrepancy between the theory and experiment we have performed a series of quantummechanical fixspinmoment calculations and compared our results with those for nonmagnetic state. It turns out that the total energy of the nonmagnetic state is only by 10.73 meV/atom higher than that of the magnetic state. When applying Boltzmann statistics to this very small energy difference we predict that the nonmagnetic state appears at nonzero temperatures with significant probabilities (for instance, 22.36 % at T = 100 K) and reduces the overall magnetic moment. As another mechanism lowering the magnetization we studied selected shape deformations, in particular trigonal shearing. Fe2AlTi exhibits a compressiontension asymmetry with respect to these strains and, for example, the strain 0.08 destabilizes the spinpolarized state, leaving the nonmagnetic state as the only stable one.


Firstprinciples study of interface energies in FeAlbased superalloy nanocomposites
Miháliková, Ivana ; Slávik, Anton ; Friák, Martin ; Všianská, Monika ; Koutná, N. ; Holec, David ; Šob, Mojmír
FeAlbased nanocomposites with a superalloytype of microstructure constitute a very promising class of materials. They possess a great potential as an alternative to the currently used steel grades in high temperature applications. Intermetallicscontaining nanocomposites, such as those with the Fe3Al compound being one of the phases, may open a way towards future automotive and energyconversion technologies with lower fuel consumption and reduced environmental impact. We employ quantummechanical calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe18.75at.%Al phase on one hand and thermodynamic, structural and magnetic properties of FeAlbased nanocomposites on the other. When comparing supercells modeling disordered FeAl phase with different atomic distribution of atoms we find out that the supercell without 1st and 2nd nearest neighbor AlAl pairs has a lower energy than that mimicking a perfect disorder (a special quasirandom structure, SQS). Further, coherent interfaces with (001), (110) and (110) crystallographic orientations between Fe3Al compound and SQS FeAl phase have higher energies than those exhibiting atomic distribution without 1st and 2nd nearest neighbor AlAl pairs.


Magnetic shape memory alloys  ab initio approach
Heczko, Martin ; Šesták, Petr (referee) ; Zelený, Martin (advisor)
This Bachelor’s thesis is focused on theoretical study of magnetic shape memory alloys based on Ni2MnGa using ab initio calculations of electronic structure within the projector augmented wave method. In particular, the effect of increasing concertation of manganese instead of gallium was studied on totalenergy and magnetic moment profiles along the tetragonal deformation path between austenite phase with cubic L21 structure and phase of nonmodulated martensite. Further, the effect of manganese atoms distribution within the gallium sublattice was studied as well as changes of this distribution under applied tetragonal deformation. At last but not at least, the elastic constants for austenitic and martensitic structures of studied alloys were calculated. The results show that the nonmodulated martensite stabilized with increasing concentration of manganese, because its total energy decreased. The energetic barrier between austenitic and martensitic structures also decreased, which means the metastable austenite will change to unstable.


Ab initio calculation of doping in Ni2MnGa alloy
Janovec, Jozef ; Černý, Miroslav (referee) ; Zelený, Martin (advisor)
Cieľom tejto práce je teoretické štúdium systému NiMnGa, vykazujúceho efekt magnetickej tvarovej pamäti. Pri výpočtoch bola použitá metóda Exaktných MufiinTin Orbitálov v kombinácii s aproximáciou koherentného potenciálu vrámci KorringaKohnRostoker formalizmu. Totálna energia bola spočítaná pomocou metódy úplnej nábojovej hustoty. Skúmaný bol vplyv dopovania zinkom alebo kadmiom na totálne energie pozdĺž tetragonálnej deformačnej dráhy a následne na teplotu martenzitickej premeny TM a Curieho teplotu TC. Taktiež boli skúmané nestechiometrické zliatiny prebytkom Mn na úkor Ga. Výsledky predikujú nárast TM po všetkých pozorovaných substitúciách v podmriežke Ga a pokles TM po substitúciách v podmriežke Mn. Curieho teplotu znižujú všetky študované substitúcie s výnimkou zmeny magnetického usporiadania v martensite nestechiometrickej zliatiny.


Dynamic stability of Ni fcc crystal under isotropic tension
Řehák, Petr ; Černý, M.
Lattice dynamics and stability of fcc crystal of Ni under isotropic (hydrostatic) tensile loading are studied from first principles using supercell method and a harmonic approximation. According to the results, strength of the crystal is determined by occurrence of an instability related to soft phonons with finite wave vector. On the other hand, the critical strains and stresses associated with such instabilities are only slightly lower than those related to the volumetric instability.


Solvent effects on ion pairing and photoionization in water
Pluhařová, Eva ; Jungwirth, Pavel (advisor) ; Nachtigall, Petr (referee) ; Laage, Damien (referee)
Title: Solvent effects on ion pairing and photoionization in water Author: Mgr. et Ing. Eva Pluhařová Department: Physical and Macromoleculer Chemistry Advisor: Prof. Pavel Jungwirth, DSc., IOCB AS CR, v.v.i. Advisor's email address: pavel.jungwirth@uochb.cas.cz Abstract: Various methods of theoretical chemistry, namely classical molecular dynamics simulations with empirical force fields, ab initio molecular dynamics, enhanced sampling methods, and ab initio calculations were used to provide new insight into ion pairing and photoionization in aqueous solutions. Systems mod eling aqueous solutions of decreasing size were investigated by computational methods of increasing level of sophistication. In a classical molecular dynamics study of concentrated lithium salt solutions, the electronic continuum correction to account for polarization provided qualita tive improvement over the conventional nonpolarizable force fields and enabled molecular interpretation of neutron scattering measurements. The same model ing approach was also successful in predicting the affinity of halide ions to the solution/oil interface. By combining ab initio molecular dynamics and potential of mean force cal culations, we designed a reliable computational protocol for calculating the free energy profile for an ion pair...
