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Comparison of different approaches in ab initio modeling of mechanical and magnetic properties of materials
Čavojec, Martin ; Řehák, Petr (referee) ; Zelený, Martin (advisor)
Tato diplomová práce se zabývá zkoumáním vlivu kvantově-mechanického popisu mezi-atomárních interakcí na výsledky ab initio výpočtů magnetických a mechanických vlastností Fe, -TiAl a Ni2MnGa. Zkoumány byly dvě metody pro popis interakcí, jmenovitě metoda projektovaných přidružených vln a metoda lineární kombinace atomových orbitalů, které jsou implementovány v ab initio softwarech VASP a SIESTA. Hodnoty magnetických momentů v závislosti na objemových a tetragonálních deformačních drahách poukazují na relativní srovnatelnost napříč těmito metodami. Avšak výsledky elastických konstant poukazují na nevhodnost ab initio softwaru SIESTA pro výpočet elastických konstant metodou napětí-deformace (stress-strain metoda). Součástí praktické části této diplomové práce je vytvoření skriptu pro výpočet elastických konstant v programovacím jazyku Python.
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Castings from TiAl alloys for the turbochargers
Kudýn, David ; Malec, Silvestr (referee) ; Zemčík, Ladislav (advisor)
The bachelor thesis is focused on the analysis of intermetallic alloys TiAl. First of all, it is analysed their properties and the way how they change depends on their treatment and influencing of alloying elements. Then ways of utilization in practice are stated here. Attention is concentrated especially on turbochargers wheel and their comparison to convention materials. After that individual options of melting and casting and materials for melting crucibles and moulds associated with them are there discussed. In the end, the thesis has analysed the ways of recycling of residual material.
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Comparison of different approaches in ab initio modeling of mechanical and magnetic properties of materials
Čavojec, Martin ; Řehák, Petr (referee) ; Zelený, Martin (advisor)
Tato diplomová práce se zabývá zkoumáním vlivu kvantově-mechanického popisu mezi-atomárních interakcí na výsledky ab initio výpočtů magnetických a mechanických vlastností Fe, -TiAl a Ni2MnGa. Zkoumány byly dvě metody pro popis interakcí, jmenovitě metoda projektovaných přidružených vln a metoda lineární kombinace atomových orbitalů, které jsou implementovány v ab initio softwarech VASP a SIESTA. Hodnoty magnetických momentů v závislosti na objemových a tetragonálních deformačních drahách poukazují na relativní srovnatelnost napříč těmito metodami. Avšak výsledky elastických konstant poukazují na nevhodnost ab initio softwaru SIESTA pro výpočet elastických konstant metodou napětí-deformace (stress-strain metoda). Součástí praktické části této diplomové práce je vytvoření skriptu pro výpočet elastických konstant v programovacím jazyku Python.
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Castings from TiAl alloys for the turbochargers
Kudýn, David ; Malec, Silvestr (referee) ; Zemčík, Ladislav (advisor)
The bachelor thesis is focused on the analysis of intermetallic alloys TiAl. First of all, it is analysed their properties and the way how they change depends on their treatment and influencing of alloying elements. Then ways of utilization in practice are stated here. Attention is concentrated especially on turbochargers wheel and their comparison to convention materials. After that individual options of melting and casting and materials for melting crucibles and moulds associated with them are there discussed. In the end, the thesis has analysed the ways of recycling of residual material.
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THE EFFECT OF MO AND/OR C ADDITION ON MICROSTRUCTURE AND PROPERTIES OF TIAL ALLOYS
Chlupová, Alice ; Kruml, Tomáš ; Roupcová, Pavla ; Heczko, Milan ; Obrtlík, Karel ; Beran, Přemysl
Cast TiAl alloys with high Nb content are subject of extensive research with the aim to develop material with low density, good corrosion resistance and high strength at elevated temperatures. Disadvantage of their broad applications is restricted workability, machinability and low fracture toughness especially at room temperature. Improvement of properties of TiAl based materials can be achieved by tailoring the microstructure by modification of chemical composition. For this purpose 5 types of TiAl alloys with 7 % of Nb were prepared having variable content of Mo and/or C. Addition of Mo and/or C resulted in three types of microstructure and different phase composition. All modified alloys contain colonies consisting of thin lamellae of a and g phases sometimes complemented by g and/or b phase at the grain boundaries. Variable microstructure and phase composition resulted in differences in mechanical behaviour. The most promising tensile properties at both room and elevated temperature were observed for alloy doped with 2 % of Mo having the mixed microstructure containing b phase and for alloy doped with 0.5 % of C with nearly lamellar microstructure without b phase. 2Mo alloy exhibited reasonably good ductility while 0.5C alloy reached the highest tensile strength. Also low cycle fatigue behaviour of these two materials was the best of all five materials under investigation. Fatigue deformation characteristics were better in the case of 2Mo alloy while 0.5C alloy exhibited higher cyclic stresses. Fracture mechanisms were determined using fractographic analysis. The major fracture mode of all alloys was trans-lamellar.
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High Temperature Fatigue Behaviour of Third Generation of TiAl Alloys
Obrtlík, Karel ; Kruml, Tomáš
Low cycle fatigue properties of lamellar TiAl with 7.8 at.% Nb were studied at four temperatures: room temperature, 700, 750 and 800 °C. Up to 750 °C, stable cyclic behaviour is observed while cyclic softening is characteristic for 800°C. The strength of the alloy is still high even at 800 °C. The TEM observation did not reveal any substantial changes in the microstructure due to the cycling at RT. At 750 °C, the lamellar structure was in some places destroyed by cyclic plasticity and pure g-phase islands with high density of dislocation debris were formed. At 800 °C, the domains without lamellar structure cover about 10% of inspected volume and are almost dislocation free. The results show that the diffusion processes leading to vanishing of small prizmatic dislocation loops start to operate between 750 and 800 °C. The destruction of lamellar microstructure and annealing of dislocation debris is the reason for cyclic softening at 800 °C.
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