Point defects in silicon, vanadium dioxide, and doped ceria are investigated by density functional theory. Defects involving vacancies and interstitial oxygen and carbon in silicon are after formed in outer space and significantly affect device performances. The screened hybrid functional by Heyd-Scuseria-Ernzerhof is used to calculate formation energies, binding energies, and electronic structures of the defective systems because standard density functional theory underestimates the bang gap of silicon. The results indicate for the A-center a −2 charge state. Tin is proposed to be an effective dopant to suppress the formation of A-centers. For the total energy difference between the A- and B-type carbon related G-centers we find close agreement with the experiment. The results indicate that the C-type G-center is more stable than both the A- and B-types. The electronic structures of the monoclinic and rutile phases of vanadium dioxide are also studied using the Heyd-Scuseria-Ernzerhof functional. The ground states of the pure phases obtained by calculations including spin polarization disagree with the experimental observations that the monoclinic phase should not be magnetic, the rutile phase should be metallic, and the monoclinic phase should have a lower total energy than the rutile phase. By tuning the Hartree-Fock fraction α to 10% the agreement with experiments is improved in terms of band gaps and relative energies of the phases. A calculation scheme is proposed to simulate the relationship between the transition temperature of the metal-insulator transition and the dopant concentration in tungsten doped vanadium dioxide. We achieve good agreement with the experimental situation. 18.75% and 25% yttrium, lanthanum, praseodymium, samarium, and gadolinium doped ceria supercells generated by the special quasirandom structure approach are employed to investigate the impact of doping on the O diffusion. The experimental behavior of the conductivity for the different dopants is understood in terms of the calculated lattice constants and the O migration barriers obtained from nudged elastic band calculations.

Title: Dynamics of structural defects in CdTe-based semiconductors Author: RNDr. Marek Bugár Institute: Institute of Physics, Charles University in Prague Supervisor of the doctoral thesis: Doc. Ing. Eduard Belas CSc.; Institute of Physics, Charles University in Prague Abstract: The work was aimed at investigation of the effect of annealing on structural, electrical and optical properties of CdZnTe epitaxial substrates and CdTe-based and CdZnTe-based X-ray and gamma-ray detectors. The first part of the work is focused on investigation of structural properties of one type of second phase defects - inclusions - present in the material, which degrade the material quality. Consequent annealing experiments were aimed at reduction of these defects. In case of CdZnTe substrates, an annealing treatment leading to increase of the infrared transmittance was investigated. On the other hand, annealing experiments on the detectors of high-energetic radiation were focused on preservation of the high-resistive state. Moreover, the work contains detailed measurements of transport properties of CdTe taken directly at high temperatures. Key words: CdTe, annealing, inclusions, detectors, defects

ZnO and ZnO-TiO2 ceramics have intriguing electronic and mechanical properties and find applications in many fields. Many of these properties and applications rely on the understanding of defects and defect processes in these oxides as these defects control the electronic, catalytic and mechanical behaviors. The goal of this dissertation is to systematically study the defects and defects behaviors in Wurtzite ZnO and Ilmenite ZnTiO3 by using first principles calculations and classical simulations employing empirical potentials. Firstly, the behavior of intrinsic and extrinsic point defects in ZnO and ZnTiO3 ceramics were investigated. Secondly, the effect of different surface absorbents and surface defects on the workfunction of ZnO were studied using DFT calculations. The results show that increasing the surface coverage of hydrocarbons decreased the workfunction. Lastly, the stacking fault behaviors on ilmenite ZnTiO3 were investigated by calculating the Generalized Stacking Fault (GSF) energies using density functional theory based first principles calculations and classical calculations employing effective partial charge inter-atomic potentials. The gamma-surfaces of two low energy surfaces, (110) and (104), of ZnTiO3 were fully mapped and, together with other analysis such as ideal shear stress calculations.

Friction stir welding (FSW) is an advantageous solid-state joining process, suitable for many materials in the energy, aerospace, naval and automotive industries. Like all other welding processes, friction stir welding requires non-destructive evaluation (NDE). The time and resources to preform NDE is expensive. To reduce these costs, nontraditional NDE methods are being developed for FSW. Spectral based defect recognition uses the forces during the welding process to validate weld quality. Although spectral NDE methods have shown promise as an alternative NDE processes, many research welding speeds do not correspond to manufacturing speeds, nor do they explain the relationship between the spectral data and the process. The purpose of this work is to explore the possibility of acquiring additional information about the defect. Namely the defect’s type, location, and magnitude. In this study, welds with “wormhole” defects were produced at 2000, 2500 and 3000 mmpm in 5754 aluminum. The welding process forces and torque were measured and analyzed spectrally. The welded plates were then imaged with x-ray photography, a validated NDE method. It was found that low frequencies (0 – 4 Hz) in the y & z force signals correlate with defect presence in high speed FSW. In addition, the strong correlation between the spectral data and the presence of a defect allowed for defect magnitude predictions. Linear fits were applied to the defect measurements and the spectral data. Large error inhibits the wide use of this prediction method.

Friction stir welding (FSW) is an advantageous solid-state joining process, suitable for many materials in the energy, aerospace, naval and automotive industries. Like all other welding processes, friction stir welding requires non-destructive evaluation (NDE). The time and resources to preform NDE is expensive. To reduce these costs, nontraditional NDE methods are being developed for FSW. Spectral based defect recognition uses the forces during the welding process to validate weld quality. Although spectral NDE methods have shown promise as an alternative NDE processes, many research welding speeds do not correspond to manufacturing speeds, nor do they explain the relationship between the spectral data and the process. The purpose of this work is to explore the possibility of acquiring additional information about the defect. Namely the defect’s type, location, and magnitude. In this study, welds with “wormhole” defects were produced at 2000, 2500 and 3000 mmpm in 5754 aluminum. The welding process forces and torque were measured and analyzed spectrally. The welded plates were then imaged with x-ray photography, a validated NDE method. It was found that low frequencies (0 – 4 Hz) in the y & z force signals correlate with defect presence in high speed FSW. In addition, the strong correlation between the spectral data and the presence of a defect allowed for defect magnitude predictions. Linear fits were applied to the defect measurements and the spectral data. Large error inhibits the wide use of this prediction method.

This work focuses on exploring the early stage of garment production: where prototypes are regarded as ”incomplete” in relation to the desired result. Early prototypes carry unforeseen elements that are regarded as defects rather than desirable qualities, and are subsequently edited, adjusted and iterated into new prototypes until the desired result has been reached. This work wishes to emphasize the unforeseen elements present in the early prototypes, instead of merely disregarding them as undesirable qualities. By emphasizing common elements that are usually regarded as defects, this result of this project became a commercial yet experimental collection. I.e., the garments arguably kept their core commercial characteristics, making it easy for the observer to recognize and categorize the garments. However, upon a closer inspection, the defects arguably infused each respective garment with an appealing and interesting aesthetic. What this project has shown is that defects can be emphasized into desirable qualities, and that defects pose vast foundations for further exploration, ultimately challenging the industry’s current perception of defects.

Gettering of impurities with oxygen precipitates is widely used during the fabrication of semiconductors to improve the performance and yield of the devices. Since the effectiveness of the gettering process is largely dependent on the initial interstitial oxygen concentration, accurate measurements of this parameter are of considerable importance. Measurements of interstitial oxygen following thermal cycles are required for development of semiconductor fabrication processes and for research into the mechanisms of oxygen precipitate nucleation and growth. Efforts by industrial associations have led to the development of standard procedures for the measurement of interstitial oxygen in wafers. However practical oxygen measurements often do not satisfy the requirements of such standard procedures. An additional difficulty arises when the silicon wafer has a low resitivity (high dopant concentration). In such cases the infrared light used for the measurement is severely attenuated by the electrons of holes introduced by the dopant. Since such wafers are the substrates used for the production of widely used epitaxial wafers, this measurement problem is economically important. Alternative methods such as Secondary Ion Mass Spectroscopy or Gas Fusion Analysis have been developed to measure oxygen in these cases. However, neither of these methods is capable of distinguishing interstitial oxygen from precipitated oxygen as required for precipitation studies. In addition to the commercial interest in heavily doped silicon substrates, they are also of interest for research into the role of point defects in nucleation and precipitation processes. Despite considerable research effort, there is still disagreement concerning the type of point defect and its role in semiconductor processes. Studies of changes in the interstitial oxygen concentration of heavily doped and lightly doped silicon wafers could help clarify the role of point defects in oxygen nucleation and precipitation processes. This could lead to more effective control and use of oxygen precipitation for gettering. One of the principal purposes of this thesis is the extension of the infrared interstitial oxygen measurement technique to situations outside the measurement capacities of the standard technique. These situations include silicon slices exhibiting interfering precipitate absorption bands and heavily doped n-type silicon wafers. A new method is presented for correcting for the effect of multiple reflections in silicon wafers with optically rough surfaces. The technique for the measurement of interstitial oxygen in heavily doped n-type wafers is then used to perform a comparative study of oxygen precipitation in heavily antimony doped (.035 ohm-cm) silicon and lightly doped p-type silicon. A model is presented to quantitatively explain the observed suppression of defect formation in heavily doped n-type wafers.

Indiana University-Purdue University Indianapolis (IUPUI) / Molar Hypomineralization (MH) of the first permanent molars (FPMs) and the second primary molars (SPMs) is a common developmental defect of enamel, with global prevalence of 14% and 5% respectively. Children with MH represent a special pediatric population because their affected molars have extreme susceptibility to enamel breakdown, decay and tooth sensitivity. Although the problem of MH has been described almost twenty years ago mainly through reports from Europe, there is very little information about the problem from the USA. In this dissertation, MH was explored both from the perspectives of pediatric dentists’ (PDs) and at population level. The majority of the survey respondents perceived MH prevalence to be <10% in their clinical practice (62%). The most cited clinical challenge in managing MH teeth was “long-term success of restorations” (79%). When analyzed individually, responses differed significantly for different demographics and educational characteristics of the respondents (p<0.05). At population level, MH of the FPMs (Molar Incisor Hypomineralization (MIH) cohort: 337 schoolchildren, average age 9 years) and of the SPMs (Hypomineralized Second Primary Molar (HSPM) cohort: 423 schoolchildren, average age 7 years) had prevalence estimates of 13% and 6% respectively. In the MIH cohort, water fluoridation or non-Hispanic Black race/ethnicity was significantly associated with higher collective prevalence of enamel defect (EDs) (P<0.05), but not with the prevalence of MH of the FPMs. In the HSPM cohort, race/ethnicity was significantly associated with higher overall prevalence of EDs of SPMs, but not with the HSPM prevalence. Older age group (>10 years), living in central Indiana, and water fluoridation were significantly associated with higher overall prevalence of EDs (P<0.01), but not with the HSPM prevalence. Caries experience was significantly higher in children with MH of FPMs and/or SPMs than in the group without MH. We concluded that USA pediatric dentists’ respondents were well aware of the MH problem, but demonstrated discrepancies in different aspects of the MH problem. At population level, MIH and HSPM were common presentation with prevalence estimates similar to the global figures. Certain demographic characteristics were significantly associated with the overall prevalence of the enamel defects of the examined teeth.

京都大学 / 0048 / 新制・課程博士 / 博士(工学) / 甲第20699号 / 工博第4396号 / 新制||工||1683(附属図書館) / 京都大学大学院工学研究科機械理工学専攻 / (主査)教授 北村 隆行, 教授 西脇 眞二, 教授 鈴木 基史 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DFAM

No description available.