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Ab initio calculation of doping in Ni2MnGa alloy
Janovec, Jozef ; Černý, Miroslav (referee) ; Zelený, Martin (advisor)
Cieľom tejto práce je teoretické štúdium systému Ni-Mn-Ga, vykazujúceho efekt magnetickej tvarovej pamäti. Pri výpočtoch bola použitá metóda Exaktných Mufiin-Tin Orbitálov v kombinácii s aproximáciou koherentného potenciálu vrámci Korringa-Kohn-Rostoker 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.
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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.
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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 e-mail 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 non-polarizable 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...
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FIRST PRINCIPLES ANALYSIS OF MECHANICAL STABILITY OF SOLID CRYSTALS
Řehák, Petr ; Buršík, Jiří (referee) ; Šob, Mojmír (referee) ; Černý, Miroslav (advisor)
The aim of the author’s research in the period of his PhD study was the analysis of mechanical stability of cubic crystals under external loading. This work demonstrates several methods used for a study of mechanical stability of fcc crystals (C, Al, Ir, Pt, Au) during isotropic (hydrostatic) tensile loading. Ab initio methods were used for this purpose. Studied crystals were subjected to simulated isotropic tensile deformation and an analysis of elastic stability was performed. This analysis shows that first elastic instability in Al, Pt and Au crystals corresponds to vanishing of the trigonal shear modulus and diamond, Ir remains stable up to the state of maximum isotropic stress. According to the calculated band structure diamond crystal preserves his insulating character up to the onset of instability. Consequently, phonon spectra of all crystals were calculated using the linear response method and their dynamic stability was assessed. Obtained results reveal soft phonon modes in Al, Pt and Ir before an occurrence of elastic instability. Selected short-wavelength instabilities are confirmed using models of microscopic deformation and also using dispersion curves obtained by a supercell method. The observed instabilities lower critical strains related to the volumetric instability up to 40 % whereas the reduction of critical stress is by 20 % at the most.
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Stability of crystalline solids from first principles
Řehák, Petr ; Šob, Mojmír (referee) ; Černý, Miroslav (advisor)
This work deals with study of stability of solid crystals under isotropic loading. Ab initio methods were used for this purpose. Crystals of four fcc metals (Al, Cu, Ir, Au) and diamond were subjected to simulated isotropic tensile deformation and maximum value of isotropic stress was evaluated for them. Consequently, phonon spectra were calculated for several strain values in order to assess crystal stability. Phonon instabilities in dispersion curves of diamond, Al, Ir and Au appeared at strains lower than those corresponding to their decohesion. This appearance of instability determinates the value of ideal strength. However, significant reduction (by about 20%) was found only in the cases of Au and Ir.
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Ab-initio calculation of structures´ stability of Ni-N compounds
Šárfy, Pavlína ; Vřešťál,, Jan (referee) ; Šob,, Mojmír (advisor)
The present thesis is devoted to ab initio study of electronic structure of nickel nitrides NiN, Ni2N, Ni3N and Ni4N. The results are used to predict the most stable structures for each composition. The total energies and the electronic structures are calculated by means of the pseudopotential method implemented in the Abinit code and by full-potential linearized augmented plane wave (FLAPW) method incorporated in the Wien2K code. For the exchange-correlation energy, both the local density approximation (LDA) and generalized approximation (GGA) are employed. We predicted the face centered cubic structure B3 as the most stable modification of NiN, the primitive tetragonal structure C4 as the most stable modification of Ni2N, the hexagonal structure as the most stable modification of Ni3N (in agreement with experimental data) and the primitive cubic structure as the most stable modification of Ni4N.
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Studies of structural and magnetic properties of iron nanowires from first principles
Zelený, Martin ; Šob, Mojmír ; Hafner, J.
In this work we study the structure and stability of iron ultrathin free-standing nanowires by first-principles density functional approach. For total energy calculations, we use the Vienna ab initio Simulation Package (VASP) in the projector augmented-wave (PAW) representation. The evolution of electronic structure and magnetism of iron chains as a function of compression and stretch is investigated. The forming of different types of structures is analyzed: simple linear chain, dimerized chain, ideal two-dimensional (2D) zig-zag structure relaxed in x and y directions, fully relaxed 2D structure, and three-dimensional (3D) structure with tetrahedral arrangements. It turns out that the structure of iron nanowires and types of interatomic bonds are strongly dependent on their stretch or compression.
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