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The role of environmental factors that influence atmospheric propagation of sound originating from freeway noise sources is studied with a combination of field experiments and numerical simulations. Acoustic propagation models are developed and adapted for refractive index depending upon meteorological conditions. A high-resolution multi-nested environmental forecasting model forced by coarse

The role of environmental factors that influence atmospheric propagation of sound originating from freeway noise sources is studied with a combination of field experiments and numerical simulations. Acoustic propagation models are developed and adapted for refractive index depending upon meteorological conditions. A high-resolution multi-nested environmental forecasting model forced by coarse global analysis is applied to predict real meteorological profiles at fine scales. These profiles are then used as input for the acoustic models. Numerical methods for producing higher resolution acoustic refractive index fields are proposed. These include spatial and temporal nested meteorological simulations with vertical grid refinement. It is shown that vertical nesting can improve the prediction of finer structures in near-ground temperature and velocity profiles, such as morning temperature inversions and low level jet-like features. Accurate representation of these features is shown to be important for modeling sound refraction phenomena and for enabling accurate noise assessment. Comparisons are made using the acoustic model for predictions with profiles derived from meteorological simulations and from field experiment observations in Phoenix, Arizona. The challenges faced in simulating accurate meteorological profiles at high resolution for sound propagation applications are highlighted and areas for possible improvement are discussed.



A detailed evaluation of the environmental forecast is conducted by investigating the Surface Energy Balance (SEB) obtained from observations made with an eddy-covariance flux tower compared with SEB from simulations using several physical parameterizations of urban effects and planetary boundary layer schemes. Diurnal variation in SEB constituent fluxes are examined in relation to surface layer stability and modeled diagnostic variables. Improvement is found when adapting parameterizations for Phoenix with reduced errors in the SEB components. Finer model resolution (to 333 m) is seen to have insignificant ($<1\sigma$) influence on mean absolute percent difference of 30-minute diurnal mean SEB terms. A new method of representing inhomogeneous urban development density derived from observations of impervious surfaces with sub-grid scale resolution is then proposed for mesoscale applications. This method was implemented and evaluated within the environmental modeling framework. Finally, a new semi-implicit scheme based on Leapfrog and a fourth-order implicit time-filter is developed.
ContributorsShaffer, Stephen R. (Author) / Moustaoui, Mohamed (Thesis advisor) / Mahalov, Alex (Committee member) / Fernando, Harindra J.S. (Committee member) / Ovenden, Nicholas C. (Committee member) / Huang, Huei-Ping (Committee member) / Calhoun, Ronald (Committee member) / Arizona State University (Publisher)
Created2014
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Description
Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O,

Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10-10}<1-210>) or activates another slip system ((0001)<11-20>, {10-11}<11-20>). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials.
ContributorsBhatia, Mehul Anoopkumar (Author) / Solanki, Kiran N (Thesis advisor) / Peralta, Pedro (Committee member) / Jiang, Hanqing (Committee member) / Neithalath, Narayanan (Committee member) / Rajagopalan, Jagannathan (Committee member) / Arizona State University (Publisher)
Created2014
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Description
Fluctuation Electron Microscopy (FEM) has become an effective materials' structure characterization technique, capable of probing medium-range order (MRO) that may be present in amorphous materials. Although its sensitivity to MRO has been exercised in numerous studies, FEM is not yet a quantitative technique. The holdup has been the discrepancy

Fluctuation Electron Microscopy (FEM) has become an effective materials' structure characterization technique, capable of probing medium-range order (MRO) that may be present in amorphous materials. Although its sensitivity to MRO has been exercised in numerous studies, FEM is not yet a quantitative technique. The holdup has been the discrepancy between the computed kinematical variance and the experimental variance, which previously was attributed to source incoherence. Although high-brightness, high coherence, electron guns are now routinely available in modern electron microscopes, they have not eliminated this discrepancy between theory and experiment. The main objective of this thesis was to explore, and to reveal, the reasons behind this conundrum.

The study was started with an analysis of the speckle statistics of tilted dark-field TEM images obtained from an amorphous carbon sample, which confirmed that the structural ordering is sensitively detected by FEM. This analysis also revealed the inconsistency between predictions of the source incoherence model and the experimentally observed variance.

FEM of amorphous carbon, amorphous silicon and ultra nanocrystalline diamond samples was carried out in an attempt to explore the conundrum. Electron probe and sample parameters were varied to observe the scattering intensity variance behavior. Results were compared to models of probe incoherence, diffuse scattering, atom displacement damage, energy loss events and multiple scattering. Models of displacement decoherence matched the experimental results best.

Decoherence was also explored by an interferometric diffraction method using bilayer amorphous samples, and results are consistent with strong displacement decoherence in addition to temporal decoherence arising from the electron source energy spread and energy loss events in thick samples.

It is clear that decoherence plays an important role in the long-standing discrepancy between experimental FEM and its theoretical predictions.
ContributorsRezikyan, Aram (Author) / Treacy, Michael M.J. (Thesis advisor) / Smith, David J. (Committee member) / McCartney, Martha R. (Committee member) / Rez, Peter (Committee member) / Arizona State University (Publisher)
Created2015
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Description
Off-axis electron holography (EH) has been used to characterize electrostatic potential, active dopant concentrations and charge distribution in semiconductor nanostructures, including ZnO nanowires (NWs) and thin films, ZnTe thin films, Si NWs with axial p-n junctions, Si-Ge axial heterojunction NWs, and Ge/LixGe core/shell NW.

The mean inner potential (MIP) and inelastic

Off-axis electron holography (EH) has been used to characterize electrostatic potential, active dopant concentrations and charge distribution in semiconductor nanostructures, including ZnO nanowires (NWs) and thin films, ZnTe thin films, Si NWs with axial p-n junctions, Si-Ge axial heterojunction NWs, and Ge/LixGe core/shell NW.

The mean inner potential (MIP) and inelastic mean free path (IMFP) of ZnO NWs have been measured to be 15.3V±0.2V and 55±3nm, respectively, for 200keV electrons. These values were then used to characterize the thickness of a ZnO nano-sheet and gave consistent values. The MIP and IMFP for ZnTe thin films were measured to be 13.7±0.6V and 46±2nm, respectively, for 200keV electrons. A thin film expected to have a p-n junction was studied, but no signal due to the junction was observed. The importance of dynamical effects was systematically studied using Bloch wave simulations.

The built-in potentials in Si NWs across the doped p-n junction and the Schottky junction due to Au catalyst were measured to be 1.0±0.3V and 0.5±0.3V, respectively. Simulations indicated that the dopant concentrations were ~1019cm-3 for donors and ~1017 cm-3 for acceptors. The effects of positively charged Au catalyst, a possible n+-n--p junction transition region and possible surface charge, were also systematically studied using simulations.

Si-Ge heterojunction NWs were studied. Dopant concentrations were extracted by atom probe tomography. The built-in potential offset was measured to be 0.4±0.2V, with the Ge side lower. Comparisons with simulations indicated that Ga present in the Si region was only partially activated. In situ EH biasing experiments combined with simulations indicated the B dopant in Ge was mostly activated but not the P dopant in Si. I-V characteristic curves were measured and explained using simulations.

The Ge/LixGe core/shell structure was studied during lithiation. The MIP for LixGe decreased with time due to increased Li content. A model was proposed to explain the lower measured Ge potential, and the trapped electron density in Ge core was calculated to be 3×1018 electrons/cm3. The Li amount during lithiation was also calculated using MIP and volume ratio, indicating that it was lower than the fully lithiated phase.
ContributorsGan, Zhaofeng (Author) / Mccartney, Martha R (Thesis advisor) / Smith, David J. (Thesis advisor) / Drucker, Jeffery (Committee member) / Bennett, Peter A (Committee member) / Arizona State University (Publisher)
Created2015
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Description
This dissertation research has involved microscopic characterization of magnetic nanostructures using off-axis electron holography and Lorentz microscopy. The nanostructures investigated have included Co nanoparticles (NPs), Au/Fe/GaAs shell/core nanowires (NWs), carbon spirals with magnetic cores, magnetic nanopillars, Ni-Zn-Co spinel ferrite and CoFe/Pd multilayers. The studies have confirmed the capability of holography

This dissertation research has involved microscopic characterization of magnetic nanostructures using off-axis electron holography and Lorentz microscopy. The nanostructures investigated have included Co nanoparticles (NPs), Au/Fe/GaAs shell/core nanowires (NWs), carbon spirals with magnetic cores, magnetic nanopillars, Ni-Zn-Co spinel ferrite and CoFe/Pd multilayers. The studies have confirmed the capability of holography to describe the behavior of magnetic structures at the nanoscale.

The phase changes caused by the fringing fields of chains consisting of Co NPs were measured and calculated. The difference between chains with different numbers of Co NPs followed the trend indicated by calculations. Holography studies of Au/Fe/GaAs NWs grown on (110) GaAs substrates with rotationally non-uniform coating confirmed that Fe was present in the shell and that the shell behaved as a bar magnet. No fringing field was observed from NWs with cylindrical coating grown on (111)B GaAs substrates. The most likely explanation is that magnetic fields are confined within the shells and form closed loops. The multiple-magnetic-domain structure of iron carbide cores in carbon spirals was imaged using phase maps of the fringing fields. The strength and range of this fringing field was insufficient for manipulating the carbon spirals with an external applied magnetic field. No magnetism was revealed for CoPd/Fe/CoPd magnetic nanopillars. Degaussing and MFM scans ruled out the possibility that saturated magnetization and sample preparation had degraded the anisotropy, and the magnetism, respectively. The results suggested that these nanopillars were not suitable as candidates for prototypical bit information storage devices.

Observations of Ni-Zn-Co spinel ferrite thin films in plan-view geometry indicated a multigrain magnetic domain structure and the magnetic fields were oriented in-plane only with no preferred magnetization distribution. This domain structure helps explain this ferrite's high permeability at high resonance frequency, which is an unusual character.

Perpendicular magnetic anisotropy (PMA) of CoFe/Pd multilayers was revealed using holography. Detailed microscopic characterization showed structural factors such as layer waviness and interdiffusion that could contribute to degradation of the PMA. However, these factors are overwhelmed by the dominant effect of the CoFe layer thickness, and can be ignored when considering magnetic domain structure.
ContributorsZhang, Desai (Author) / Mccartney, Martha R (Thesis advisor) / Smith, David J. (Thesis advisor) / Crozier, Peter A. (Committee member) / Petusky, William T (Committee member) / Chamberlin, Ralph V (Committee member) / Arizona State University (Publisher)
Created2015
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Description
Group III-nitride semiconductors have attracted much attention for applications on high brightness light-emitting diodes (LEDs) and laser diodes (LDs) operating in the visible and ultra-violet spectral range using indium gallium nitride in the active layer. However, the device efficiency in the green to red range is limited by quantum-confined Stark

Group III-nitride semiconductors have attracted much attention for applications on high brightness light-emitting diodes (LEDs) and laser diodes (LDs) operating in the visible and ultra-violet spectral range using indium gallium nitride in the active layer. However, the device efficiency in the green to red range is limited by quantum-confined Stark effects resulting from the lattice mismatch between GaN and InGaN. In this dissertation, the optical and micro-structural properties of GaN-based light emitting structures have been analyzed and correlated by utilizing cathodoluminescence and transmission electron microscopy techniques. In the first section, optimization of the design of GaN-based lasers diode structures is presented. The thermal strain present in the GaN underlayer grown on sapphire substrates causes a strain-induced wavelength shift. The insertion of an InGaN waveguide mitigates the mismatch strain at the interface between the InGaN quantum well and the GaN quantum barrier. The second section of the thesis presents a study of the characteristics of thick non-polar m-plane InGaN films and of LED structures containing InGaN quantum wells, which minimize polarization-related electric fields. It is found that in some cases the in-plane piezoelectric fields can still occur due to the existence of misfit dislocations which break the continuity of the film. In the final section, the optical and structural properties of InGaAlN quaternary alloys are analyzed and correlated. The composition of the components of the film is accurately determined by Rutherford backscattering spectroscopy.
ContributorsHuang, Yu (Author) / Ponce, Fernando A. (Thesis advisor) / Tsen, Kong-Thon (Committee member) / Treacy, Michael (Committee member) / Drucker, Jeffery (Committee member) / Culbertson, Robert (Committee member) / Arizona State University (Publisher)
Created2011
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Description
The chemical sensitivity and spatial resolution of Raman spectroscopy, combined with the sensitivity of modern systems that can easily detect single atomic layers, have made this technique a preferred choice for the strain characterization of complex systems such as nanoscale complementary metal-oxide-semiconductor - CMOS - devices. A disadvantage of Raman

The chemical sensitivity and spatial resolution of Raman spectroscopy, combined with the sensitivity of modern systems that can easily detect single atomic layers, have made this technique a preferred choice for the strain characterization of complex systems such as nanoscale complementary metal-oxide-semiconductor - CMOS - devices. A disadvantage of Raman spectroscopy, however, is that the shifts associated with strain are not related to the geometrical deformations in any obvious way, so that careful calibrations are needed to determine the anharmonic coefficients (p, q and r) that relate strain to Raman shifts. A new set of measurements of the Raman shift in strained Ge films grown on relaxed SiGe buffer layers deposited on Si substrates is presented, and thereby, a new consistent set of values for the parameters p and q for Ge has been proposed. In this dissertation the study of the vibrational properties of Ge1-xSnx alloys has also been reported. The temperature dependence of the Raman spectrum of Ge-rich Ge1-x Snx and Ge1-x-ySi xSny alloys has been determined in the 10 K - 450 K range. The Raman line shift and width changes as a function of temperature are found to be virtually identical to those observed in bulk Ge. This result shows that the anharmonic decay process responsible for the temperature dependence is extremely robust against the alloy perturbation.
ContributorsBagchi, Sampriti (Author) / Menéndez, Jose (Thesis advisor) / Treacy, Michael (Committee member) / Ponce, Fernando (Committee member) / Tsen, Kong-Thon (Committee member) / Rez, Peter (Committee member) / Arizona State University (Publisher)
Created2011
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Description
With the advent of the X-ray free-electron laser (XFEL), an opportunity has arisen to break the nexus between radiation dose and spatial resolution in diffractive imaging, by outrunning radiation damage altogether when using single X-ray pulses so brief that they terminate before atomic motion commences. This dissertation concerns the application

With the advent of the X-ray free-electron laser (XFEL), an opportunity has arisen to break the nexus between radiation dose and spatial resolution in diffractive imaging, by outrunning radiation damage altogether when using single X-ray pulses so brief that they terminate before atomic motion commences. This dissertation concerns the application of XFELs to biomolecular imaging in an effort to overcome the severe challenges associated with radiation damage and macroscopic protein crystal growth. The method of femtosecond protein nanocrystallography (fsPNX) is investigated, and a new method for extracting crystallographic structure factors is demonstrated on simulated data and on the first experimental fsPNX data obtained at an XFEL. Errors are assessed based on standard metrics familiar to the crystallography community. It is shown that resulting structure factors match the quality of those measured conventionally, at least to 9 angstrom resolution. A new method for ab-initio phasing of coherently-illuminated nanocrystals is then demonstrated on simulated data. The method of correlated fluctuation small-angle X-ray scattering (CFSAXS) is also investigated as an alternative route to biomolecular structure determination, without the use of crystals. It is demonstrated that, for a constrained two-dimensional geometry, a projection image of a single particle can be formed, ab-initio and without modeling parameters, from measured diffracted intensity correlations arising from disordered ensembles of identical particles illuminated simultaneously. The method is demonstrated experimentally, based on soft X-ray diffraction from disordered but identical nanoparticles, providing the first experimental proof-of-principle result. Finally, the fundamental limitations of CFSAXS is investigated through both theory and simulations. It is found that the signal-to-noise ratio (SNR) for CFSAXS data is essentially independent of the number of particles exposed in each diffraction pattern. The dependence of SNR on particle size and resolution is considered, and realistic estimates are made (with the inclusion of solvent scatter) of the SNR for protein solution scattering experiments utilizing an XFEL source.
ContributorsKirian, Richard A (Author) / Spence, John C. H. (Committee member) / Doak, R. Bruce (Committee member) / Weierstall, Uwe (Committee member) / Bennett, Peter (Committee member) / Treacy, Michael M. J. (Committee member) / Arizona State University (Publisher)
Created2011
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Description
In this work, a new method, "Nanobonding" [1,2] is conceived and researched to bond Si-based surfaces, via nucleation and growth of a 2 D silicon oxide SiOxHx interphase connecting the surfaces at the nanoscale across macroscopic domains. Nanobonding cross-bridges two smooth surfaces put into mechanical contact in an O2/H2O mixed

In this work, a new method, "Nanobonding" [1,2] is conceived and researched to bond Si-based surfaces, via nucleation and growth of a 2 D silicon oxide SiOxHx interphase connecting the surfaces at the nanoscale across macroscopic domains. Nanobonding cross-bridges two smooth surfaces put into mechanical contact in an O2/H2O mixed ambient below T <200 °C via arrays of SiOxHx molecules connecting into a continuous macroscopic bonding interphase. Nano-scale surface planarization via wet chemical processing and new spin technology are compared via Tapping Mode Atomic Force Microscopy (TMAFM) , before and after nano-bonding. Nanobonding uses precursor phases, 2D nano-films of beta-cristobalite (beta-c) SiO2, nucleated on Si(100) via the Herbots-Atluri (H-A) method [1]. beta-c SiO2 on Si(100) is ordered and flat with atomic terraces over 20 nm wide, well above 2 nm found in native oxides. When contacted with SiO2 this ultra-smooth nanophase can nucleate and grow domains with cross-bridging molecular strands of hydroxylated SiOx, instead of point contacts. The high density of molecular bonds across extended terraces forms a strong bond between Si-based substrates, nano- bonding [2] the Si and silica. A new model of beta-cristobalite SiO2 with its <110> axis aligned along Si[100] direction is simulated via ab-initio methods in a nano-bonded stack with beta-c SiO2 in contact with amorphous SiO2 (a-SiO2), modelling cross-bridging molecular bonds between beta-c SiO2 on Si(100) and a-SiO2 as during nanobonding. Computed total energies are compared with those found for Si(100) and a-SiO2 and show that the presence of two lattice cells of !-c SiO2 on Si(100) and a-SiO2 lowers energy when compared to Si(100)/ a-SiO2 Shadow cone calculations on three models of beta-c SiO2 on Si(100) are compared with Ion Beam Analysis of H-A processed Si(100). Total surface energy measurements via 3 liquid contact angle analysis of Si(100) after H-A method processing are also compared. By combining nanobonding experiments, TMAFM results, surface energy data, and ab-initio calculations, an atomistic model is derived and nanobonding is optimized. [1] US Patent 6,613,677 (9/2/03), 7,851,365 (12/14/10), [2] Patent Filed: 4/30/09, 10/1/2011
ContributorsWhaley, Shawn D (Author) / Culbertson, Robert J. (Thesis advisor) / Herbots, Nicole (Committee member) / Rez, Peter (Committee member) / Marzke, Robert F (Committee member) / Lindsay, Stuart (Committee member) / Chamberlin, Ralph V (Committee member) / Arizona State University (Publisher)
Created2011
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Description
he accurate simulation of many-body quantum systems is a challenge for computational physics. Quantum Monte Carlo methods are a class of algorithms that can be used to solve the many-body problem. I study many-body quantum systems with Path Integral Monte Carlo techniques in three related areas of semiconductor physics: (1)

he accurate simulation of many-body quantum systems is a challenge for computational physics. Quantum Monte Carlo methods are a class of algorithms that can be used to solve the many-body problem. I study many-body quantum systems with Path Integral Monte Carlo techniques in three related areas of semiconductor physics: (1) the role of correlation in exchange coupling of spins in double quantum dots, (2) the degree of correlation and hyperpolarizability in Stark shifts in InGaAs/GaAs dots, and (3) van der Waals interactions between 1-D metallic quantum wires at finite temperature. The two-site model is one of the simplest quantum problems, yet the quantitative mapping from a three-dimensional model of a quantum double dot to an effective two-site model has many subtleties requiring careful treatment of exchange and correlation. I calculate exchange coupling of a pair of spins in a double dot from the permutations in a bosonic path integral, using Monte Carlo method. I also map this problem to a Hubbard model and find that exchange and correlation renormalizes the model parameters, dramatically decreasing the effective on-site repulsion at larger separations. Next, I investigated the energy, dipole moment, polarizability and hyperpolarizability of excitonic system in InGaAs/GaAs quantum dots of different shapes and successfully give the photoluminescence spectra for different dots with electric fields in both the growth and transverse direction. I also showed that my method can deal with the higher-order hyperpolarizability, which is most relevant for fields directed in the lateral direction of large dots. Finally, I show how van der Waals interactions between two metallic quantum wires change with respect to the distance between them. Comparing the results from quantum Monte Carlo and the random phase approximation, I find similar power law dependance. My results for the calculation in quasi-1D and exact 1D wires include the effect of temperature, which has not previously been studied.
ContributorsZhang, Lei (Author) / Shumway, John (Thesis advisor) / Schmidt, Kevin (Committee member) / Bennet, Peter (Committee member) / Menéndez, Jose (Committee member) / Drucker, Jeff (Committee member) / Arizona State University (Publisher)
Created2011