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Ab initio calculations of the phase stability in Ni-Mn-Ga alloys
Pongrácz, Jakub ; Šesták, Petr (referee) ; Zelený, Martin (advisor)
This thesis deals with theoretical study of magnetic shape memory alloy based on Ni2MnGa with help of ab initio calculations of electronic structure within the projector augmented wave method. In particular the effect of Co- and Cu-doping is studied on total-energy profile along the tetragonal deformation path between austenite phase with cubic L21 structure and phase of nonmodulated martensite. Obtained results are used for estimation of doping influence on martensitic transformation temperature. Transformation temperature increases in the alloy doped by 3.125 at. % of copper instead of gallium whereas transformation temperature decreases in the alloy doped by 3.125 at. % of cobalt instead of nickel. If both type of doping are used the transformation temperature increases slightly because the effect of copper is stronger. Comparison of results from this work with available results obtained with help of the coherent potential approximation shows that a local lattice distortion around doping atom has negligible effect on studied properties.
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Observation of twin boundaries in Ni-Mn-Ga alloys
Čech, Jan ; Jan, Vít (referee) ; Zelený, Martin (advisor)
This bachelor’s thesis is focused on observation of twin boundaries in a magnetic shape memory alloy based on Ni2MnGa with 10M martensitic structure. Theoretical part of the thesis describes materials with shape memory effect, their response on mechanical or magnetic loading, phenomenon of twinning, which is closely connected to the shape memory effect, and various levels of twinning. Experimental part studies different types of twin boundaries in monocrystal of alloy Ni49.2Mn30.4Ga20.4 using optical and electron microscopy. The thesis also deals with detection of structural orientations in different twin variants. A holder of samples was designed and constructed for real time observation of twin-boundary movement by optical microscopy. Deformation by pressure shows, that stress necessary for movement of Type II twin boundaries is ~0.2 MPa, whereas it is ~0.6 MPa for movement of Type I.
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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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Influence of Fe substitutions on tranformation temperatures in Ni2MnGa alloys
Drastichová, Kristýna ; Klicpera, Milan (advisor) ; Prchal, Jiří (referee)
In this bachelor thesis we are interested in studying the properties of Ni2MnGa alloy and their development with the other element substitution, for example with iron. Overally, we were studying five samples with four different compositions described by the formula Ni50Mn 25Ga25-xFex where the concentration of iron was in the interval . Consequently we performed on the prepared single crystals an extensive characterization by the methods of x-ray and electron diffraction, differential scanning calorimetry and dilatometry. Special emphasis was devoted to measuring the magnetization with vibrational magnetometer. The obtained data enabled us to confirm the quality of the prepared single crystals and to observe a development of Ni2MnGa properties, especially the temperatures of the phase transformations.
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Magnetic shape memory alloys: Effects of doping with Cu and Fe
Kancko, Andrej ; Colman, Ross Harvey (advisor) ; Uhlířová, Klára (referee)
In this thesis, the focus is set on studying the properties of Ni-Mn-Ga magnetic shape memory (MSM) alloys, ferromagnetic Heusler compounds, codoped with Fe and Cu. Codoping Ni-Mn-Ga MSM alloys with Fe and Cu had previously been studied due to a synergy in increasing the martensitic transformation temperature - a key parameter for practical applications of the magnetic shape memory effect. We present the preparation process of five Ni-Mn-Ga-Fe-Cu single crystals using the optical floating zone method, as well as the analysis of their composition, crystal structure and magnetic properties, performed following the growth. The results obtained from our single crystals were finally compared with the data from the previously studied polycrystalline Ni-Mn-Ga-Fe-Cu alloys, showing similar trends in increasing the martensitic transformation temperature, the Curie temperature and the saturation magnetisation.
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Study of martensitic tranformation in Co doped NiMnGa films by optical and magnetooptical methods
Nowak, Lukáš ; Veis, Martin (advisor) ; Hamrle, Jaroslav (referee)
Martenzitic transformation is responsible for multiferroic behaviour of mag- netic shape memory effect. However, the origin of the transformation is not yet fully understood. Magnetic shape memory materials in general offer broad spectrum of possible applications. NiMnGa is the prototype compound of these materials. Particular changes in the electronic structure are the origin of marten- zitic transformation which is the key to magnetic shape memory effect. There- fore, the optical and magneto-optical methods are the ideal tools for its analysis. Studied samples were prepared using magnetron sputtering on MgO substrate. Measurements of the Kerr effect at polar configuration and normal light in- cidence were done using rotating analyzer method. Experimental results, in- cluding spectral ellipsometry and temperature dependent measurements, were compared with theoretical models and then discussed. 1
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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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Ab initio calculations of the phase stability in Ni-Mn-Ga alloys
Pongrácz, Jakub ; Šesták, Petr (referee) ; Zelený, Martin (advisor)
This thesis deals with theoretical study of magnetic shape memory alloy based on Ni2MnGa with help of ab initio calculations of electronic structure within the projector augmented wave method. In particular the effect of Co- and Cu-doping is studied on total-energy profile along the tetragonal deformation path between austenite phase with cubic L21 structure and phase of nonmodulated martensite. Obtained results are used for estimation of doping influence on martensitic transformation temperature. Transformation temperature increases in the alloy doped by 3.125 at. % of copper instead of gallium whereas transformation temperature decreases in the alloy doped by 3.125 at. % of cobalt instead of nickel. If both type of doping are used the transformation temperature increases slightly because the effect of copper is stronger. Comparison of results from this work with available results obtained with help of the coherent potential approximation shows that a local lattice distortion around doping atom has negligible effect on studied properties.
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Observation of twin boundaries in Ni-Mn-Ga alloys
Čech, Jan ; Jan, Vít (referee) ; Zelený, Martin (advisor)
This bachelor’s thesis is focused on observation of twin boundaries in a magnetic shape memory alloy based on Ni2MnGa with 10M martensitic structure. Theoretical part of the thesis describes materials with shape memory effect, their response on mechanical or magnetic loading, phenomenon of twinning, which is closely connected to the shape memory effect, and various levels of twinning. Experimental part studies different types of twin boundaries in monocrystal of alloy Ni49.2Mn30.4Ga20.4 using optical and electron microscopy. The thesis also deals with detection of structural orientations in different twin variants. A holder of samples was designed and constructed for real time observation of twin-boundary movement by optical microscopy. Deformation by pressure shows, that stress necessary for movement of Type II twin boundaries is ~0.2 MPa, whereas it is ~0.6 MPa for movement of Type I.
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