Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses

Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses

Date: August 2012
Creator: Kokou, Leopold Lambert Yaovi
Description: Rare earth ion doped glasses find applications in optical and photonic devices such as optical windows, laser, and optical amplifiers, and as model systems for immobilization of nuclear waste. Macroscopic properties of these materials, such as luminescence efficiency and phase stability, depend strongly on the atomic structure of these glasses. In this thesis, I have studied the atomic level structure of rare earth doped silicate and aluminophosphate glasses by using molecular dynamics simulations. Extensive comparisons with experimental diffraction and NMR data were made to validate the structure models. Insights on the local environments of rare earth ions and their clustering behaviors and their dependence on glass compositions have been obtained. In this thesis, MD simulations have been used to investigate the structure of Eu2O3-doped silica and sodium silicate glasses to understand the glass composition effect on the rare earth ions local environment and their clustering behaviors in the glass matrix, for compositions with low rare earth oxide concentration (~1mol%). It was found that Eu–O distances and coordination numbers were different in silica (2.19-2.22 Å and 4.6-4.8) from those in sodium silicate (2.32 Å and 5.8). High tendencies of Eu clustering and short Eu-Eu distances in the range 3.40-3.90 Å were ...
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Stability of Field Emitter Arrays to Oxygen Exposures

Stability of Field Emitter Arrays to Oxygen Exposures

Date: December 2002
Creator: Godbole, Soumitra Kumar
Description: The purpose of these experiments was to determine the degradation mechanisms of molybdenum based field emitter arrays to oxygen exposures and to improve the overall reliability. In addition, we also evaluated the emission current stability of gold-coated field emitter arrays to oxygen exposures. oxygen at 1x10-6 torr was introduced into the chamber through a leak valve for different lengths of time and duty cycles. To ensure identical oxygen exposure and experimental measurement conditions, tips on half the area of the FEA were fully coated with gold and the other half were left uncoated. The emission current from the gold coated half was found to degrade much less than that from the uncoated half, in the presence of oxygen. Also in the absence of oxygen, the emission current recovery for the gold-coated side was much quicker than that for the uncoated side.
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Fabrication of MOS capacitor and transitor structure using contact photolithography.

Fabrication of MOS capacitor and transitor structure using contact photolithography.

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Date: August 2002
Creator: Su, Danni
Description: This problem in lieu of thesis report describes a practical photolithographic method to produce micro patterns on metal-oxide-semiconductor or metal-oxide-semiconductor-metal layers for electrical measurements. The desired patterns are then transferred from the photo mask to the photoresist-coated metal film by exposure, followed by wet etching. In the procedure described in this report, it was observed that microstructures as small as 27 mm with an edge roughness of ~ 2 mm can be reproducibly generated with this process. MOS capacitors and transistors structures can be fabricated by using this technique. The method described in this report requires access to only simple facilities so that it is relatively inexpensive, and the overall time required for the whole process is short.
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Study of Gate Electrode Materials on High K Dielectrics

Study of Gate Electrode Materials on High K Dielectrics

Date: August 2003
Creator: Yao, Chun
Description: This problem in lieu of thesis report presents a study on gate electrode materials on high K dielectrics, including poly-SiGe and Ru. The stability of poly-SiGe in direct contact with Hf silicon-oxynitride (HfSiON) is studied by rapid thermal annealing (RTA), Rutherford backscattering spectrometry (RBS), X-ray photoelectron spectroscopy (XPS) and high resolution transmission electron microscopy (HRTEM). By performing a series of RTA treatments we found that as RTA thermal budgets reach 1050 C for 30s, the poly-SiGe layer begins to intermix with the HfSiON film, as observed by TEM. The maximum annealing condition for the Hf0.14Si0.23O0.46N0.17 film to remain stable in contact with poly-SiGe is 1050 C for 20s in high purity N2(99.9%) ambient. We also found that after 1000 C annealing for 60s in a nitrogen ambient, the poly-SiGe crystal phase structure was changed from a columnar structure to a large grain structure. For a metal gate, Ru was studied to determine N2annealing effects on sheet resistance of Ru sample electrodes and electrical characterization of Ru/HfSiOx/Si stack. Results show that a pure Ru metal gate is not a good choice for high k materials since it is hard to etch off, and different annealing conditions can cause large changes in ...
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Application of thermomechanical characterization techniques to bismuth telluride based thermoelectric materials

Application of thermomechanical characterization techniques to bismuth telluride based thermoelectric materials

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Date: August 2002
Creator: White, John B.
Description: The thermoelectric properties of bismuth telluride based thermoelectric (TE) materials are well-characterized, but comparatively little has been published on the thermomechanical properties. In this paper, dynamic mechanical analysis (DMA) and differential scanning calorimetry data for bismuth telluride based TE materials is presented. The TE materials' tan delta values, indicative of viscoelastic energy dissipation modes, approached that of glassy or crystalline polymers, were greater than ten times the tan delta of structural metals, and reflected the anisotropic nature of TE materials. DMA thermal scans showed changes in mechanical properties versus temperature with clear hysteresis effects. These results showed that the application of DMA techniques are useful for evaluation of thermophysical and thermomechanical properties of these TE materials.
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Scratch Modeling of Polymeric Materials with Molecular Dynamics

Scratch Modeling of Polymeric Materials with Molecular Dynamics

Date: August 2012
Creator: Hilbig, Travis
Description: It is impossible to determine the amount of money that is spent every replacing products damaged from wear, but it is safe to assume that it is in the millions of dollars. With metallic materials, liquid lubricants are often used to prevent wear from materials rubbing against one another. However, with polymeric materials, liquid lubricants cause swelling, creating an increase in friction and therefore increasing the wear. Therefore, a different method or methods to mitigate wear in polymers should be developed. For better understanding of the phenomenon of wear, scratch resistance testing can be used. For this project, classic molecular dynamics is used to study the mechanics of nanometer scale scratching on amorphous polymeric materials. As a first approach, a model was created for polyethylene, considering intramolecular and intermolecular interactions as well as mass and volume of the CH2 monomers in a polymer chain. The obtained results include analysis of penetration depth and recovery percentage related to indenter force and size.
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Hydrophobic, fluorinated silica xerogel for low-k applications.

Hydrophobic, fluorinated silica xerogel for low-k applications.

Date: May 2004
Creator: Zhang, Zhengping
Description: A new hydrophobic hybrid silica film was synthesized by introducing one silicon precursor (as modifiers) into another precursor (network former). Hybrid films have improved properties. Hydrolysis and condensation of dimethyldiethoxysilane (DMDES) (solvent (EtOH) to DMDES molar ratio R = 4, water to DMDES molar ratio r = 4, 0.01 N HCl catalyst) was analyzed using high-resolution liquid 29Si NMR. It was found that after several hours, DMDES hydrolyzed and condensed into linear and cyclic species. Films from triethoxyfluorosilane (TEFS) have been shown to be promising interlayer dielectric materials for future integrated circuit applications due to their low dielectric constant and high mechanical properties (i.e., Young's modulus (E) and hardness (H)). Co-condensing with TEFS, linear structures from DMDES hydrolysis and condensation reactions rendered hybrid films hydrophobic, and cyclic structures induced the formation of pores. Hydrophobicity characterized by contact angle, thermal stability by thermogravimetric analysis (TGA), Fourier transform Infrared spectroscopy (FTIR), contact angle, and dynamic secondary ion mass spectroscopy (DSIMS), dielectric constant determined by impedance measurement, and mechanical properties (E and H) determined by nanoindentation of TEFS and TEFS + DMDES films were compared to study the effect of DMDES on the TEFS structure. Hybrid films were more hydrophobic and thermally stable. ...
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Trapping of hydrogen in Hf-based high κ dielectric thin films for advanced CMOS applications.

Trapping of hydrogen in Hf-based high κ dielectric thin films for advanced CMOS applications.

Date: December 2007
Creator: Ukirde, Vaishali
Description: In recent years, advanced high κ gate dielectrics are under serious consideration to replace SiO2 and SiON in semiconductor industry. Hafnium-based dielectrics such as hafnium oxides, oxynitrides and Hf-based silicates/nitrided silicates are emerging as some of the most promising alternatives to SiO2/SiON gate dielectrics in complementary metal oxide semiconductor (CMOS) devices. Extensive efforts have been taken to understand the effects of hydrogen impurities in semiconductors and its behavior such as incorporation, diffusion, trapping and release with the aim of controlling and using it to optimize the performance of electronic device structures. In this dissertation, a systematic study of hydrogen trapping and the role of carbon impurities in various alternate gate dielectric candidates, HfO2/Si, HfxSi1-xO2/Si, HfON/Si and HfON(C)/Si is presented. It has been shown that processing of high κ dielectrics may lead to some crystallization issues. Rutherford backscattering spectroscopy (RBS) for measuring oxygen deficiencies, elastic recoil detection analysis (ERDA) for quantifying hydrogen and nuclear reaction analysis (NRA) for quantifying carbon, X-ray diffraction (XRD) for measuring degree of crystallinity and X-ray photoelectron spectroscopy (XPS) were used to characterize these thin dielectric materials. ERDA data are used to characterize the evolution of hydrogen during annealing in hydrogen ambient in combination with preprocessing in ...
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Modifications of epoxy resins for improved mechanical and tribological performances and their effects on curing kinetics.

Modifications of epoxy resins for improved mechanical and tribological performances and their effects on curing kinetics.

Date: May 2008
Creator: Chonkaew, Wunpen
Description: A commercial epoxy, diglycidyl ether of bisphenol-A, was modified by two different routes. One was the addition of silica to produce epoxy composites. Three different silane coupling agents, glycidyloxypropyl trimethoxy silane (GPS), -methacryloxypropyl trimethoxy silane (MAMS) and 3-mercaptopropyltriethoxy silane (MPS), were used as silica-surface modifiers. The effects of silica content, together with the effects of chemical surface treatment of silica, were studied. The results indicate that epoxy composites with silica exhibit mechanical and tribological properties as well as curing kinetics different than the pure epoxy. The optimum silica content for improved mechanical and tribological properties (low friction coefficient and wear rate) was different for each type of silane coupling agent. An unequivocal correlation between good mechanical and improved tribological properties was not found. Activation energy of overall reactions was affected by the addition of silica modified with MAMS and MPS, but not with GPS. The second route was modification by fluorination. A new fluoro-epoxy oligomer was synthesized and incorporated into a commercial epoxy by a conventional blending method. The oligomer functioned as a catalyst in the curing of epoxy and polyamine. Thermal stability of the blends decreased slightly at a high oligomer content. Higher wear resistance, lower friction coefficient and ...
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Stimuli-responsive microgels for self-assembled crystalline structures and controlled drug release.

Stimuli-responsive microgels for self-assembled crystalline structures and controlled drug release.

Date: August 2009
Creator: Zhou, Jun
Description: Tissue response to PNIPAM and HPC nanoparticles has been studied by implantation method. The results suggest that both PNIAPM and HPC nanoparticles possess good biocompatibility and they may serve as a good carrier for the applications of controlled delivery. Rheological properties of dispersions of IPN microgels composed of PNIPAM and PAAc have been studied. It is found that the IPN microgel dispersion can undergo a sol-gel transition at temperature above 33°C. In vivo drug release experiments suggest that the gelation procedure creates a diffusion barrier and thus leads to slow release. An emulsion method has been used to grow columnar crystals by mixing PNIPAM microgel dispersions with organic solvents. Effect of both temperature and microgel concentration on formation of columnar crystals has been studied. PNIPAM-co-NMA microgels have been used for the fabrication of crystalline hydrogel films by self-crosslinking microgels. The hydrogel film exhibits an iridescent. The thermally responsive properties and mechanical properties of this film have been studied. Melting temperature (Tm) of colloidal crystals self-assembled with PNIPAM-co-AAc microgels has been investigated as a function of pH, salt concentration and microgel concentration. It is revealed that Tm increases as pH value increases; Tm decreases with increase of salt concentration; Tm increases ...
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