Thesis (Ph. D.)--University of Missouri-Columbia, 2003. / Typescript. Vita. Includes bibliographical references. Also available on the Internet.

Thesis (Ph. D.)--University of Missouri-Columbia, 2003. / Typescript. Vita. Includes bibliographical references. Also available on the Internet.

Thesis (M.S.) -- Worcester Polytechnic Institute. / Keywords: colloid detachment; roughness. Includes bibliographical references (p. 63-65).

<p> In the past three decades, spintronic devices have played an important technological role. Half-metallic alloys have drawn much attention due to their special properties and promised spintronic applications. This dissertation describes some theoretical techniques used in first-principal calculations of alloys that may be useful for spintronic device applications with an emphasis on half-metallic ferromagnets. I consider three types of simple spintronic materials using a wide range of theoretical techniques. They are (a) transition metal based half-Heusler alloys, like CrMnSb, where the ordering of the two transition metal elements within the unit cell can cause the material to be ferromagnetic semiconductors or semiconductors with zero net magnetic moment, (b) half-Heusler alloys involving Li, like LiMnSi, where the Li stabilizes the structure and increases the magnetic moment of zinc blende half-metals by one Bohr magneton per formula unit, and (c) zinc blende alloys, like CrAs, where many-body techniques improve the fundamental gap by considering the physical effects of the local field. Also, I provide a survey of the theoretical models and numerical methods used to treat the above systems.</p>

Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2008. / Source: Dissertation Abstracts International, Volume: 69-05, Section: B, page: 3221. Adviser: Phillip Geil. Includes bibliographical references. Available on microfilm from Pro Quest Information and Learning.

Thesis (Ph.D)--Technische Universiteit Eindhoven, 2005. / Title from document title page. Title from title screen (viewed on Dec. 6, 2007). Includes bibliographical references. Available in PDF format via the World Wide Web.

This thesis combines solid-state nuclear magnetic resonance (NMR) spectroscopy, X-ray diffraction (XRD), chemical synthesis, isotopic enrichment and density-functional theory (DFT) calculations to provide insight into a number of microporous materials. The first class of materials studied is metal-organic frameworks (MOFs), where the presence of paramagnetic ions has a range of effects on the ¹³C NMR spectra, depending on the nature of the ligand-metal interactions. For the Cu²⁺-based MOFs, HKUST-1 and STAM-1, the assignment of the NMR spectra is non-intuitive, and unambiguous assignment requires specific ¹³C labelling of the organic linker species. It is shown that ¹³C NMR spectra of these two MOFs could act as a sensitive probe of the nature of “guest” molecules bound to the Cu²⁺. The second class of materials is aluminophosphates (AlPOs). It is shown that, using a series of relatively simple linear relationships with the crystal structure, the NMR parameters calculated by DFT (with calculation times of several hours) can be predicted, often with experimentally-useful accuracy, in a matter of seconds using the DIStortion analysis COde (DISCO), which is introduced here. The ambient hydration of the AlPO, JDF-2, to AlPO-53(A) is shown to occur slowly, with incomplete hydration after ~3 months. The resulting AlPO-53(A) is disordered and some possible models for this disorder are investigated by DFT. The final class of materials is gallophosphates (GaPOs), particularly GaPO-34 and related materials. The two as-prepared forms of GaPO-34 are characterised by solid-state NMR, and their calcination investigated by TGA and in-situ powder XRD. An unusual dehydrofluorinated intermediate phase is isolated and characterised for the first time by solid-state NMR. The fully calcined material is shown to be stable under anhydrous conditions, but hydrates rapidly in air. The hydrated material is stable under ambient conditions, but collapses upon heating. Partial dehydration without collapse is achieved by gentle heating or room-temperature evacuation. The impurity phases, GaPO₄ berlinite and GaPO-X are investigated by solid-state NMR and, while the structure of GaPO-X remains unknown, much structural information is obtained.

No description available.

Die Arbeit widmet sich der Simulation und der Prognose des Materialverhaltens des Hochleistungsverbundwerkstoffes Textilbeton unter Zugbeanspruchungen. Basierend auf einer hierarchischen mechanischen Modellbildung (Multi-Skalen-Analyse) werden die Tragmechanismen des Verbundwerkstoffes auf drei Strukturebenen abgebildet. Damit lassen sich die den Verbundwerkstoff charakterisierenden mechanischen Kenngrößen aus experimentell ermittelten Kraft-Verschiebungs-Abhängigkeiten ableiten. Diese Kenngrößen sind mit heutiger Messtechnik nicht direkt experimentell bestimmbar. Es wird ein Mikro-Meso-Makro-Prognosemodell (MMM-Prognosemodell) für Textilbeton entwickelt, das basierend auf der Simulation des Mikrostrukturverhaltens das makroskopische Materialverhalten prognostiziert. Die Grundlage dafür bildet die qualitative und quantitative Bestimmung der Verbundeigenschaften zwischen der Filamentbewehrung und der einbettenden Matrix. Für das Verbundverhalten von Rovings in einer Feinbetonmatrix wird, ausgehend von einer Rovingapproximation mit superelliptischem Querschnitt, die partielle Imprägnierung des Rovings und die daraus resultierende Verbundwirkung identifiziert und simuliert. Auf Grundlage der mikro- und mesomechanischen Modelle sowie der Kalibrierung und Verifizierung des MMM-Prognosemodells durch die Simulation von Filament- und Rovingauszugsversuchen wird das makroskopische Zugverhalten von Textilbeton mit Mehrfachrissbildung prognostiziert. Die numerischen Ergebnisse werden durch die Ergebnisse der experimentellen Dehnkörperversuche validiert. Das MMM-Prognosemodell für Textilbeton wird im Rahmen einer hierarchischen Multi-Skalen-Analyse auf Zugversuche von Textilbetonbauteilen angewendet. Weiterhin wird die Verstärkungswirkung einer Textilbetonschicht an Stahlbetonbauteilen unter Biegebeanspruchung zutreffend simuliert. Es wird das nichtlineare Bauteilverhalten abgebildet, wobei die Bauteildurchbiegung, die effektiven Rovingbeanspruchungen und die Beanspruchungen der Filamente im Roving abgebildet werden. / The present work deals with the simulation and the prediction of the effective material behavior of the high performance composite textile reinforced concrete (TRC) subjected to tension. Based on a hierarchical material model within a multi scale approach the load bearing mechanisms of TRC are modeled on three structural scales. Therewith, the mechanical parameters characterizing the composite material can be deduced indirectly by experimentally determined force displacement relations obtained from roving pullout tests. These parameters cannot be obtained by contemporary measuring techniques directly. A micro-meso-macro-prediction model (MMM-PM) for TRC is developed, predicting the macroscopic material behavior by means of simulations of the microscopic and the mesoscopic material behavior. The basis is the qualitative and quantitative identification of the bond properties of the roving-matrix system. The partial impregnation of the rovings and the corresponding varying bond qualities are identified to characterize the bond behavior of rovings in a fine-grained concrete matrix. The huge variety of roving cross-sections is approximated by superellipses on the meso scale. The macroscopic behavior of TRC subjected to tension including multiple cracking of the matrix material is correctly predicted on the basis of the micro- and meso-mechanical models. The calibration and verification of the MMM-PM is performed by simulations of roving pullout tests, whereas a first validation is carried out by a comparison of the numerical predictions with the experimental data from tensile tests. The MMM-PM for TRC is applied to tensile tests of structural members made of TRC. Furthermore, a steel-reinforced concrete plate strengthened by a TRC layer is accurately simulated yielding the macroscopic deflection of the plate, the mesoscopic stress state of the roving and the microscopic stresses of the filaments.

Die Arbeit widmet sich der Simulation und der Prognose des Materialverhaltens des Hochleistungsverbundwerkstoffes Textilbeton unter Zugbeanspruchungen. Basierend auf einer hierarchischen mechanischen Modellbildung (Multi-Skalen-Analyse) werden die Tragmechanismen des Verbundwerkstoffes auf drei Strukturebenen abgebildet. Damit lassen sich die den Verbundwerkstoff charakterisierenden mechanischen Kenngrößen aus experimentell ermittelten Kraft-Verschiebungs-Abhängigkeiten ableiten. Diese Kenngrößen sind mit heutiger Messtechnik nicht direkt experimentell bestimmbar. Es wird ein Mikro-Meso-Makro-Prognosemodell (MMM-Prognosemodell) für Textilbeton entwickelt, das basierend auf der Simulation des Mikrostrukturverhaltens das makroskopische Materialverhalten prognostiziert. Die Grundlage dafür bildet die qualitative und quantitative Bestimmung der Verbundeigenschaften zwischen der Filamentbewehrung und der einbettenden Matrix. Für das Verbundverhalten von Rovings in einer Feinbetonmatrix wird, ausgehend von einer Rovingapproximation mit superelliptischem Querschnitt, die partielle Imprägnierung des Rovings und die daraus resultierende Verbundwirkung identifiziert und simuliert. Auf Grundlage der mikro- und mesomechanischen Modelle sowie der Kalibrierung und Verifizierung des MMM-Prognosemodells durch die Simulation von Filament- und Rovingauszugsversuchen wird das makroskopische Zugverhalten von Textilbeton mit Mehrfachrissbildung prognostiziert. Die numerischen Ergebnisse werden durch die Ergebnisse der experimentellen Dehnkörperversuche validiert. Das MMM-Prognosemodell für Textilbeton wird im Rahmen einer hierarchischen Multi-Skalen-Analyse auf Zugversuche von Textilbetonbauteilen angewendet. Weiterhin wird die Verstärkungswirkung einer Textilbetonschicht an Stahlbetonbauteilen unter Biegebeanspruchung zutreffend simuliert. Es wird das nichtlineare Bauteilverhalten abgebildet, wobei die Bauteildurchbiegung, die effektiven Rovingbeanspruchungen und die Beanspruchungen der Filamente im Roving abgebildet werden. / The present work deals with the simulation and the prediction of the effective material behavior of the high performance composite textile reinforced concrete (TRC) subjected to tension. Based on a hierarchical material model within a multi scale approach the load bearing mechanisms of TRC are modeled on three structural scales. Therewith, the mechanical parameters characterizing the composite material can be deduced indirectly by experimentally determined force displacement relations obtained from roving pullout tests. These parameters cannot be obtained by contemporary measuring techniques directly. A micro-meso-macro-prediction model (MMM-PM) for TRC is developed, predicting the macroscopic material behavior by means of simulations of the microscopic and the mesoscopic material behavior. The basis is the qualitative and quantitative identification of the bond properties of the roving-matrix system. The partial impregnation of the rovings and the corresponding varying bond qualities are identified to characterize the bond behavior of rovings in a fine-grained concrete matrix. The huge variety of roving cross-sections is approximated by superellipses on the meso scale. The macroscopic behavior of TRC subjected to tension including multiple cracking of the matrix material is correctly predicted on the basis of the micro- and meso-mechanical models. The calibration and verification of the MMM-PM is performed by simulations of roving pullout tests, whereas a first validation is carried out by a comparison of the numerical predictions with the experimental data from tensile tests. The MMM-PM for TRC is applied to tensile tests of structural members made of TRC. Furthermore, a steel-reinforced concrete plate strengthened by a TRC layer is accurately simulated yielding the macroscopic deflection of the plate, the mesoscopic stress state of the roving and the microscopic stresses of the filaments.