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QUANTUM MECHANICAL STUDY OF PHASE STABILITY IN METALLIC SYSTEMS
Káňa, Tomáš ; Vřešťál, Jan (referee) ; Paidar,, Václav (referee) ; Černý, Miroslav (referee) ; Šob, Mojmír (advisor)
This work presents a theoretical study of stability of phases in selected metallic systems. We propose a model of structural transformations in transition metal disilicides MoSi2, CrSi2, VSi2 and TiSi2 and in Pd thin films grown on cubic substrates W(001) and Nb(001). The obtained results yield the total energy proles for the structural transformations studied, the activation energies needed for each individual transformation and an estimate of the temperature at which the structure can transform. The total energies are calculated by full-potential linearized augmented plane waves (FLAPW) method incorporated in the WIEN2k code. Both generalized gradient approximation (GGA) and local density approximation (LDA) are employed for the exchange-correlation term. It turns out that temperatures corresponding to the activation energies of structural transformations in transition metal disilicides exceed their melting temperatures. Comparing the resulting total energy proles to those obtained by the semiempirical Bond Order interatomic potentials (BOP) substantially helps to adjust the fitting parameters of the BOPs. The estimated temperature of 168 K needed to transform the hcp structure of an innite Pd crystal into the dhcp structure explains the behavior of the Pd thin lm on W(001) and Nb(001) substrates. Pd lms deposited on W(001) substrate and thicker than about 100 monolayers undergo this transformation already at room temperature. Thinner lms need to be annealed at 400 K rst, due to their stronger interaction with the substrate. The difference between the computed result and a real temperature at which the hcp Pd lm transforms its structure to the dhcp can be explained by both the interaction between the lm and the substrate and by the inuence of the domain topology of the lm. Analyzing different models of transformation of the initial hcp Pd structure to the ground state fcc structure, we identied the optimum model that respects the domain topology of the Pd lm.
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Hyperfine Interactions in Ferrites with Spinel Structure
Chlan, Vojtěch
Title: Hyperfine Interactions in Ferrites with Spinel Structure Author: Vojtěch Chlan Faculty of Mathematics and Physics, Charles University in Prague Supervisor: Prof. RNDr. Helena Štěpánková, CSc. Abstract: Ferrite systems with spinel structure, manganese ferrite, lithium ferrite and magnetite, are studied experimentally by nuclear magnetic resonance (NMR) spectroscopy and from the first principles by electron structure calculations based on density functional theory (DFT). Manganese ferrites with various degrees of manganese-iron inversion and with different manganese contents are investigated, with respect to magnetic structure and cationic arrangement. An approach for NMR spectra interpretation is elaborated on ordered lithium ferrite, consisting in matching the calculated hyperfine field anisotropy with experimental results. This method is then applied to low temperature structure of magnetite, showing a promising path towards solving its complicated structure, orbital and charge ordering. The switching of magnetic easy axis induced by external magnetic field is observed in magnetite and the accompanying structural changes are studied by means of magnetic and NMR measurements. Magnetite with cationic vacancies is investigated by analyzing satellite structure induced by the vacancies; it is shown that...
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Hyperfine Interactions in Ferrites with Spinel Structure
Chlan, Vojtěch
Title: Hyperfine Interactions in Ferrites with Spinel Structure Author: Vojtěch Chlan Faculty of Mathematics and Physics, Charles University in Prague Supervisor: Prof. RNDr. Helena Štěpánková, CSc. Abstract: Ferrite systems with spinel structure, manganese ferrite, lithium ferrite and magnetite, are studied experimentally by nuclear magnetic resonance (NMR) spectroscopy and from the first principles by electron structure calculations based on density functional theory (DFT). Manganese ferrites with various degrees of manganese-iron inversion and with different manganese contents are investigated, with respect to magnetic structure and cationic arrangement. An approach for NMR spectra interpretation is elaborated on ordered lithium ferrite, consisting in matching the calculated hyperfine field anisotropy with experimental results. This method is then applied to low temperature structure of magnetite, showing a promising path towards solving its complicated structure, orbital and charge ordering. The switching of magnetic easy axis induced by external magnetic field is observed in magnetite and the accompanying structural changes are studied by means of magnetic and NMR measurements. Magnetite with cationic vacancies is investigated by analyzing satellite structure induced by the vacancies; it is shown that...
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QUANTUM MECHANICAL STUDY OF PHASE STABILITY IN METALLIC SYSTEMS
Káňa, Tomáš ; Vřešťál, Jan (referee) ; Paidar,, Václav (referee) ; Černý, Miroslav (referee) ; Šob, Mojmír (advisor)
This work presents a theoretical study of stability of phases in selected metallic systems. We propose a model of structural transformations in transition metal disilicides MoSi2, CrSi2, VSi2 and TiSi2 and in Pd thin films grown on cubic substrates W(001) and Nb(001). The obtained results yield the total energy proles for the structural transformations studied, the activation energies needed for each individual transformation and an estimate of the temperature at which the structure can transform. The total energies are calculated by full-potential linearized augmented plane waves (FLAPW) method incorporated in the WIEN2k code. Both generalized gradient approximation (GGA) and local density approximation (LDA) are employed for the exchange-correlation term. It turns out that temperatures corresponding to the activation energies of structural transformations in transition metal disilicides exceed their melting temperatures. Comparing the resulting total energy proles to those obtained by the semiempirical Bond Order interatomic potentials (BOP) substantially helps to adjust the fitting parameters of the BOPs. The estimated temperature of 168 K needed to transform the hcp structure of an innite Pd crystal into the dhcp structure explains the behavior of the Pd thin lm on W(001) and Nb(001) substrates. Pd lms deposited on W(001) substrate and thicker than about 100 monolayers undergo this transformation already at room temperature. Thinner lms need to be annealed at 400 K rst, due to their stronger interaction with the substrate. The difference between the computed result and a real temperature at which the hcp Pd lm transforms its structure to the dhcp can be explained by both the interaction between the lm and the substrate and by the inuence of the domain topology of the lm. Analyzing different models of transformation of the initial hcp Pd structure to the ground state fcc structure, we identied the optimum model that respects the domain topology of the Pd lm.
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