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AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR \nQUADRUPLE JUNCTIONS
Polsterová, S. ; Všianská, Monika ; Friák, Martin ; Pizúrová, Naděžda ; Sokovnin, S. ; Šob, Mojmír
Motivated by our experimental research related to silver nanoparticles with various morphologies, we have employed quantum-mechanical calculations to provide our experiments with theoretical insight. We have computed properties of a 181-atom decahedral silver nanoparticle and two types of internal extended defects, -5(210) grain boundaries (GBs) and quadruple junctions (QJs) of these GBs. We have employed a supercell approach with periodic boundary conditions. Regarding the thermodynamic stability of the decahedral nanoparticle, its energy is higher than that of a defect-free face-centered cubic (fcc) Ag by 0.34 eV/atom. As far as the -5(210) GB is concerned, its energy amounts to 0.7 J/m2 and we predict that the studied GBs would locally expand the volume of the lattice. Importantly, the system with GBs is found rather close to the limit of mechanical stability. In particular, the computed value of the shear-related elastic constant C66 is as low as 9.4 GPa with the zero/negative value representing a mechanically unstable system. We thus predict that the -5(210) GBs may be prone to failure due to specific shearing deformation modes. The studied GBs have also the value of Poisson’s ratio for some loading directions close to zero. Next, we compare our results related solely to -5(210) GBs with those of a system where multiple intersecting -5(210) GBs form a network of quadruple junctions. The value of the critical elastic constant C66 is higher in this case, 13 GPa, and the mechanical stability is, therefore, better in the system with QJs.
5f-electron Magnetism in Intermetallic Uranium Compounds
Vališka, Michal ; Sechovský, Vladimír (advisor) ; Šob, Mojmír (referee) ; Veis, Martin (referee)
Tato práce je zaměřená na studium magnetických vlastností tří r·zných sloučenin na bázi uranu obsahujících 5f elektrony (U4Ru7Ge6, UAu2Si2 a UIrGe). V rámci této práce byly, za pomoci r·zných metod, připraveny vysoce kvalitní krystaly těchto sloučenin. Vlastnosti těchto systém· byly studovány r·znými objemovými meto- dami (magnetizace, měrné teplo, teplotní roztažnost, elektrický transport) a také neu- tronovým a rentgenovým rozptylem při širokém spektru vnějších podmínek (nízká teplota, vysoké magnetické pole, vysoký tlak). Kombinace těchto metod odhalila komplexní chování těchto systém· a pomohla sestrojit jejich magnetické fázové diagramy. První studovanou sloučeninou je feromagnet U4Ru7Ge6vykazující velmi nízkou mag- netokrystalovou anizotropii, která je neočekávaná pro sloučeninu na bázi uranu. To se promítá do izotropní závislosti téměř všech měřených fyzikálních vlastností. Bylo zjištěno, že osa snadné magnetizace se mění v uspořádaném stavu a tento jev je spojen s anomáliemi v teplotní roztažnosti ukazující na možnou rhomboedrickou distorzi. Ta vede k vytvoření dvou odlišných pozic uranu s odlišným magnetickým momentem. Tato před- pově¤ byla potvrzena teoretickými výpočty a pomocí polarizované neutronové difrakce. Rozdíl magnetických moment· na dvou odlišných uranových pozicích je zp·soben...
Magnetic anisotropies in (Ga,Mn)As and metallic multilayers with strong spin-orbit coupling
Zemen, Jan ; Jungwirth, Tomáš (advisor) ; Diviš, Martin (referee) ; Šob, Mojmír (referee)
The thesis presents a numerical study of magnetocrystalline anisotropies in dilute ferromagnetic semiconductors and transition metal systems intended to advance the current understanding of the microscopic origins of this relativistic effect and to contribute to the development of spintronic devices with new functionalities. The major part of the work surveys magnetocrystalline anisotropies in (Ga,Mn)As epilayers and compares the calculations to available experimental data. Our model is based on an envelope function description of the valence band holes and a spin representation for their kinetic-exchange interaction with localised electrons on Mn2+ ions, treated in the mean-field approximation. For epilayers with growth induced lattice-matching strains we study in-plane to out-of-plane easy axis reorientations as a function of Mn local-moment concentration, hole concentration, and temperature. Next we focus on the competition of in-plane cubic and uniaxial anisotropies. We add an in-plane shear strain to the effective Hamiltonian in order to capture measured data in bare, unpatterned epilayers, and we provide microscopic justification for this approach. The model is then extended by an in-plane uniaxial strain and used to directly describe experiments with magnetisation direction controlled by...
Study of inter-atomic interactions in advanced materials with help of ab initio calculations
Janovec, Jozef ; Šob, Mojmír (referee) ; Zelený, Martin (advisor)
Pomocou COHP analýzy sme študovali chemickú väzbu v diboridoch prechodných kovov ako aj v zliatine Ni2MnGa. Elektrónová štruktúra študovaných materiálov bola vypočítaná použitím výpočtov z prvých princípov pomocou metódy PAW. V prípade diboridov tranzitných kovov z výsledkov vyplýva, že sila väzby bór-bór je silne závislá od transferu elektrónov na atómy bóru. Zvyšujúci sa počet valenčných elektrónov v kove spôsobuje destabilizáciu alfa štruktúry kvôli vzájomnej interakcii elektrónov prislúchajúcich jednému atómu (on-site interakcie) v blízkosti Fermiho hladiny. Pre zliatinu s tvarovou pamäťou Ni2MnGa bola použitá metóda DFT+ U upravujúca popis lokalizácie elektrónov. V prípade použitia parametra U na Ni dochádza k destabilizácii kubického austenitu a k stabilizácii tetragonálneho nemodulovaného martenzitu. Naopak, zvýšenie lokalizácie elektrónov mangánu martenzit destabilizuje. Analýza väzieb ukázala, že najsilnejšou väzbou je Ni-Ga s kovalentným charakterom. Zvýšená lokalizácia valenčných elektrónov Mn zvyšuje podiel kovalentnosti Mn-Ni väzby a kovový charakter Ni-Ni väzby. Vplyvom zvýšenej lokalizácie Ni elektrónov sa Mn-Ni väzba stáva viac kovovou.
5f-electron Magnetism in Intermetallic Uranium Compounds
Vališka, Michal ; Sechovský, Vladimír (advisor) ; Šob, Mojmír (referee) ; Veis, Martin (referee)
Tato práce je zaměřená na studium magnetických vlastností tří r·zných sloučenin na bázi uranu obsahujících 5f elektrony (U4Ru7Ge6, UAu2Si2 a UIrGe). V rámci této práce byly, za pomoci r·zných metod, připraveny vysoce kvalitní krystaly těchto sloučenin. Vlastnosti těchto systém· byly studovány r·znými objemovými meto- dami (magnetizace, měrné teplo, teplotní roztažnost, elektrický transport) a také neu- tronovým a rentgenovým rozptylem při širokém spektru vnějších podmínek (nízká teplota, vysoké magnetické pole, vysoký tlak). Kombinace těchto metod odhalila komplexní chování těchto systém· a pomohla sestrojit jejich magnetické fázové diagramy. První studovanou sloučeninou je feromagnet U4Ru7Ge6vykazující velmi nízkou mag- netokrystalovou anizotropii, která je neočekávaná pro sloučeninu na bázi uranu. To se promítá do izotropní závislosti téměř všech měřených fyzikálních vlastností. Bylo zjištěno, že osa snadné magnetizace se mění v uspořádaném stavu a tento jev je spojen s anomáliemi v teplotní roztažnosti ukazující na možnou rhomboedrickou distorzi. Ta vede k vytvoření dvou odlišných pozic uranu s odlišným magnetickým momentem. Tato před- pově¤ byla potvrzena teoretickými výpočty a pomocí polarizované neutronové difrakce. Rozdíl magnetických moment· na dvou odlišných uranových pozicích je zp·soben...
Quantum-mechanical study of magnetic properties of superalloy nanocomposite phase Fe2AlTi
Slávik, Anton ; Miháliková, Ivana ; Friák, Martin ; Všianská, Monika ; Šob, Mojmír
The L21-structure Fe2AlTi intermetallic compound is one of the two phases identified in Fe-Al-Ti superalloy nanocomposites. Experimental data related to low-temperature magnetic properties of this Heusler compound indicate that magnetic moment is about 0.1 Bohr magneton per formula unit. In contrast, previous quantum-mechanical 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 quantum-mechanical fix-spin-moment calculations and compared our results with those for non-magnetic state. It turns out that the total energy of the non-magnetic 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 non-magnetic state appears at non-zero 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 compression-tension asymmetry with respect to these strains and, for example, the strain 0.08 destabilizes the spin-polarized state, leaving the non-magnetic state as the only stable one.
First-principles study of interface energies in Fe-Al-based superalloy nanocomposites
Miháliková, Ivana ; Slávik, Anton ; Friák, Martin ; Všianská, Monika ; Koutná, N. ; Holec, David ; Šob, Mojmír
Fe-Al-based nanocomposites with a superalloy-type 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. Intermetallics-containing nanocomposites, such as those with the Fe3Al compound being one of the phases, may open a way towards future automotive and energy-conversion technologies with lower fuel consumption and reduced environmental impact. We employ quantum-mechanical calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe-18.75at.%Al phase on one hand and thermodynamic, structural and magnetic properties of Fe-Al-based nanocomposites on the other. When comparing supercells modeling disordered Fe-Al phase with different atomic distribution of atoms we find out that the supercell without 1st and 2nd nearest neighbor Al-Al pairs has a lower energy than that mimicking a perfect disorder (a special quasi-random structure, SQS). Further, coherent interfaces with (001), (110) and (1-10) crystallographic orientations between Fe3Al compound and SQS Fe-Al phase have higher energies than those exhibiting atomic distribution without 1st and 2nd nearest neighbor Al-Al pairs.
Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al
Friák, Martin ; Všianská, Monika ; Holec, D. ; Šob, Mojmír
Grain boundaries (GBs), the most important defects in solids and their properties are crucial for many materials properties including (in-)stability. Quantum-mechanical methods can reliably compute properties of GBs and we use them to analyze (tensorial) anisotropic elastic properties of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al. Selecting the Sigma 5(210) GBs as a case study because of its significant extra volume, we address the mechanical stability of the GB interface states by checking elasticity-based Born stability criteria. One critically important elastic constant, C 55, is found nearly three times smaller at the GB compared with the bulk, contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals. Next, comparing properties of Sigma 5(210) GB state which is fully relaxed with those of a Sigma 5(210) GB state when the supercell dimensions are kept equal to those in the bulk we conclude that lateral relaxations have only marginal impact on the studied properties. Having the complete elastic tensor of Sigma 5(210) GB states we combine Green's-function based homogenization techniques and an approximative approach to the Debye model to compare thermodynamic properties of a perfect Ni3Al bulk and the Sigma 5(210) GB states. In particular, significant reduction of the melting temperature (to 79-81% of the bulk value) is predicted for nanometer-size grains.
Theory-guided design of novel Fe-Al-based superalloys
Friák, Martin ; Holec, D. ; Jirásková, Yvonna ; Palm, M. ; Stein, F. ; Janičkovič, D. ; Pizúrová, Naděžda ; Dymáček, Petr ; Dobeš, Ferdinand ; Šesták, Pavel ; Fikar, Jan ; Šremr, Jiří ; Nechvátal, Luděk ; Oweisová, S. ; Homola, V. ; Titov, Andrii ; Slávik, Ondrej ; Miháliková, Ivana ; Pavlů, Jana ; Buršíková, V. ; Neugebauer, J. ; Boutur, D. ; Lapusta, Y. ; Šob, Mojmír
Our modern industrialized society increasingly requires new structural materials\nfor high-temperature applications in automotive and energy-producing industrial\nsectors. Iron-aluminides are known to possess excellent oxidation and sulfidation\nresistance as well as sufficient strength at elevated temperatures. New Fe-Al-based\nmaterials will have to meet multiple casting, processing and operational criteria\nincluding high-temperature creep strength, oxidation resistance and room-temperature\nductility. Such desirable combination of materials properties can be achieved in multi-phase\nmulti-component superalloys with a specific type of microstructure (the matrix contains\ncoherent particles of a secondary phase - a superalloy microstructure). In order to design\nnew Fe-Al-based superalloys, we employ a state-ofthe-art theory-guided materials design\nconcept to identify suitable combinations of solutes.

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