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京都大学 / 0048 / 新制・課程博士 / 博士(農学) / 甲第21819号 / 農博第2332号 / 新制||農||1067(附属図書館) / 学位論文||H31||N5191(農学部図書室) / 京都大学大学院農学研究科応用生命科学専攻 / (主査)教授 三上 文三, 教授 植田 充美, 教授 宮川 恒 / 学位規則第4条第1項該当 / Doctor of Agricultural Science / Kyoto University / DFAM

京都大学 / 0048 / 新制・課程博士 / 博士(人間・環境学) / 甲第22549号 / 人博第952号 / 新制||人||226(附属図書館) / 2019||人博||952(吉田南総合図書館) / 京都大学大学院人間・環境学研究科相関環境学専攻 / (主査)教授 内本 喜晴, 教授 吉田 寿雄, 准教授 戸﨑 充男 / 学位規則第4条第1項該当 / Doctor of Human and Environmental Studies / Kyoto University / DFAM

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Title: Molecular crystals for NLO applications - compounds of 1H-pyrazole-carboxamidine Author: Bc. Soňa Kohúteková Department: Department of Inorganic Chemistry Supervisor: prof. RNDr. Ivan Němec, Ph.D. Abstract: The aim of this diploma thesis is preparation and characterisation of novel compounds of 1H-pyrazole-carboxamidine in consideration of their potential application in the field of nonlinear optics. This thesis is focused on preparation of crystalline salts or adducts combining 1H-pyrazole-carboxamidine with selected inorganic and organic acids. Prepared materials were characterised mainly by the means of vibrational spectroscopy and X-ray diffraction analysis. Quantum-chemical calculations were used for a prediction of nonlinear optical properties as well as for interpretation of measured vibrational spectra. Four different approaches of calculations were used for an optimisation of computing time together with accuracy of the fit of calculated and measured spectra. Finally, measurements of second harmonic generation efficiency of two powder samples with non-centrosymmetric crystal structures were performed. Key words: NLO, vibrational spectroscopy, crystal structure, quantum-chemical calculations

The dielectric function of heteroepitaxial YBiO3 grown on a-Al2O3 single crystals via pulsed laser deposition is determined in the spectral range from 0.03 eV to 4.5 eV by a simultaneous modeling of the spectroscopic ellipsometry and optical transmission data of YBiO3 films of different thicknesses. The (111)-oriented YBiO3 films are nominally unstrained and crystallize in a defective fluorite-type structure with a Fm3⎯⎯m space group. From the calculated absorption spectrum, a direct electronic bandgap energy of 3.6(1) eV and the signature of an indirect electronic transition around 0.5 eV are obtained. These values provide necessary experimental feedback to previous conflicting electronic band structure calculations predicting either a topologically trivial or a non-trivial insulating ground state in YBiO3.

京都大学 / 新制・課程博士 / 博士(理学) / 甲第23598号 / 理博第4760号 / 新制||理||1682(附属図書館) / 京都大学大学院理学研究科化学専攻 / (主査)教授 寺西 利治, 教授 若宮 淳志, 教授 倉田 博基 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

It is accepted worldwide that the best final solution for spent nuclear fuel is to bury it in deep geological repositories. Despite the physical and chemical barriers that are supposed to isolate the nuclear waste for at least 100.000 years, some uncertainty factors may cause underground water to get in contact with the nuclear waste. Due to radioactivity and oxidation under air, dissolution experiments using UO2 pellets are difficult and frequently lead to incoherent results. Therefore, to enable a detailed study of the influence of microstructure and surface properties on the stability of spent nuclear fuel over time, it is necessary to produce analogues that closely resemble nuclear fuel in terms of crystallography and microstructure. At the same time, in-depth understanding of dissolution phenomena is crucial to geological processes such as dissolution precipitation creep and solvent mediated phase transformations. My thesis is based in two manuscripts. Paper I reports the microstructures obtained after sintering CaF2 powders at temperatures up to 1240°C. Pellets with microstructure, density and pore structure similar to that of UO2 spent nuclear fuel pellets were obtained in the temperature range between 900°C and 1000°C. Paper II reports how differences of surface chemistry and crystal symmetry, characteristics of each surface orientation, affect the topography of CaF2 pellets described in paper I during dissolution. I propose that every orientation of the fluorite structure can be decomposed in the three reference surfaces {100}, {110} and {111}. The {111} is the most stable surface with a dissolution rate of the top surface of 1,13x10-9 mol.m-2.s-1, and {112} the less stable surface with a dissolution rate 34 times faster that {111}. Surfaces that expose both Ca and F atoms in the same plan dissolve faster, possibly because the calcium is more susceptible to be solvated. The faster dissolving surfaces are replaced by the more stable {111} and {100} surfaces which causes the development of roughness on the top surface and stabilizes the surface on high energy sites; i.e. pores or grain boundaries. The main consequences of these observations are i) the increase of the total surface area; ii) the decrease of the overall surface energy. I present a dissolution model for surfaces of crystal with different surface energies. The main conclusions are: a) dissolution rates calculated from surface area are over estimated to the real dissolution rate; b) dissolution rates are faster at the beginning of dissolution and tend to diminish with time until a minimum value is reached.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第18095号 / 理博第3973号 / 新制||理||1573(附属図書館) / 30953 / 京都大学大学院理学研究科化学専攻 / (主査)教授 三木 邦夫, 教授 杉山 弘, 教授 秋山 芳展 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

京都大学 / 0048 / 新制・課程博士 / 博士(農学) / 甲第18344号 / 農博第2069号 / 新制||農||1024(附属図書館) / 学位論文||H26||N4851(農学部図書室) / 31202 / 京都大学大学院農学研究科応用生物科学専攻 / (主査)教授 左子 芳彦, 教授 澤山 茂樹, 准教授 吉田 天士 / 学位規則第4条第1項該当 / Doctor of Agricultural Science / Kyoto University / DFAM