A positive muon can be considered an isotope of hydrogen due to similarities in spin and charge. For metal hydride systems, the muon enters the sample "as the last hydrogen added," and competes for the same sites as the hydrogen atoms. to observe the site competition and diffusion of both particles (muon and proton), several FCC metal hydrides, TiH{dollar}\sb{lcub}1.83{rcub}{dollar}, TiH{dollar}\sb{lcub}1.97{rcub}{dollar}, TiH{dollar}\sb{lcub}1.99{rcub}{dollar}, YH{dollar}\sb{lcub}1.77{rcub}{dollar}, YH{dollar}\sb2{dollar}, ZrH{dollar}\sb{lcub}1.94{rcub}{dollar}, and LaH{dollar}\sb{lcub}2.06{rcub}{dollar}, were studied using transverse-, zero-, and low longitudinal-field {dollar}\mu{dollar}SR. The low temperature region results indicate that the muon predominately occupies octahedral sites for the FCC metal hydrides in this study. The probability for a muon to occupy a tetrahedral site in titanium and zirconium hydrides at these temperatures is proportional to the vacancy concentration. Whereas the probability for T site occupation in yttrium hydride is proportional to the number of protons not occupying these sites which increases with hydrogen concentration. Muon T site occupancy below room temperature for LaH{dollar}\sb{lcub}2.06{rcub}{dollar} was not observed and was not expected since these sites are occupied by protons. Around 300 K, the muon diffuses over interstitial O sites to vacancies in the H sublattice of TiH{dollar}\sb{lcub}1.99{rcub}.{dollar} The vibration of the hydrogen lattice is found to be the mechanism responsible for the activation of the muon out of the O site. Above room temperature, the muon occupies tetrahedral sites in yttrium and titanium hydrides. at high temperatures, the field-correlation time for a muon in titanium and yttrium hydrides is approximately one to two orders of magnitude greater than for a proton as measured by NMR. The results of a Monte Carlo simulation indicate that the presence of the muon inhibits the motion of the nearest-neighbor protons at high temperatures. The dynamics of the proton spins are observed by zero- and low longitudinal-field {dollar}\mu{dollar}SR through the oscillation of the muon polarization at long times for a static muon in a T or O site. This observation is not predicted by the Kubo-Toyabe treatment for a stationary muon.

No description available.

No description available.

An efficient method for calculating NMR lineshapes from anisotropic second rank tensor interactions is presented. The algorithm produces lineshapes from asymmetric tensors by summing those from symmetric tensors. This approach significantly reduces the calculation time, greatly facilitating iterative nonlinear least squares fitting of experimental spectra. This algorithm has been modified to produce partially relaxed lineshapes and spectra of partially ordered samples.;Calculations for rapidly spinning samples show that spin-lattice relaxation time ( T1Z ) anisotropy varies with the angle between the spinning axis and the external field. When the rate of molecular motion is in the extreme narrowing limit, measurement of T1Z anisotropies for two different values of the spinning angle allows the determination of two linear combinations of the three static spectral densities, J0(0), J1(0) and J2(0). Experimental results for ferrocene demonstrate the utility of these linear combinations in the investigation of molecular dynamics with natural abundance 13C NMR. For ferrocene-d 10, deuteron T1Z and quadrupolar order relaxation time ( T1Q ) anisotropies, along with the relaxation time of the 13C magic angle spinning (MAS) peak, provide sufficient information to determine the orientation dependence of all three individual spectral densities. The experimental results include the first determination of J 0(0) in a solid sample.;A variety of experimental techniques were used in an investigation of the polyimides LaRC-IA, LaRC-TPI and LaRC-SI and related model compounds. Magic angle spinning was used to acquire 13C isotropic chemical shift spectra of these materials. The spectra were assigned as completely as possible. In addition, the principal components of some shielding tensors were measured using variable angle correlation spectroscopy. of those studied, LaRC-SI is the only polymer that is soluble. However, after it is heated past its glass transition temperature, LaRC-SI becomes insoluble. Experiments were performed in an attempt to identify causes of this behavior. 1H and 13C NMR spectra of soluble and insoluble LaRC-SI are significantly different when magnetization from nuclei in rigid regions of the polymer is suppressed. Hydration studies of LaRC-SI and LaRC-IA show that absorbed water plasticizes these polymers.

In this thesis, we explore two stochastic techniques to study properties of materials in realistic systems. Specifically, the kinetic Monte Carlo (KMC) method is utilized to study the crystal growth process of ferroelectric materials and the quantum Monte Carlo (QMC) approach is used to investigate the ground state properties of atoms and molecules.;In the growth simulations, we study the growth rates and chemical ordering of ferroelectric alloys using an electrostatic model with long-range Coulomb interactions. Crystal growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions and excluding diffusion. A KMC algorithm is formulated to simulate this model efficiently in the presence of long-range interactions. The growth process is simulated as a function of temperature, chemical composition, and substrate orientation. We carried out the simulations on two heterovalent binaries, those of the NaCl and the Ba(Mg1/3Nb2/3))O3(BMN) structures. Compared to the simple rocksalt ordered structures, ordered BMN grows only at very low temperatures and only under finely tuned conditions. For materials with tetravalent compositions, such as (1-x)Ba(Mg 1/3Nb2/3))O3 + x BaZrO3 (BMN-BZ), the model does not incorporate tetravalent ions at low-temperature, exhibiting a phase-separated ground state instead. at higher temperatures, tetravalent ions can be incorporated, but the resulting crystals show no chemical ordering in the absence of diffusive mechanisms.;In the second part of the thesis, we present results from an auxiliary field quantum Monte Carlo (AFQMC) study of ground state properties, in particular dissociation and ionization energy, of second-row atoms and molecules. The method projects the many-body ground state from a trial wavefunction by random walks in the space of Slater determinants. The Hubbard-Stratonovich transformation is employed to decouple the Coulomb interaction between electrons. A trial wave function is used in the approximation to control the "phase problem". We also carry out Hartree-Fock (HF) and Density Functional Theory (DFT) calculations for comparison to AFQMC results and to serve as starting wavefunctions for our AFQMC calculations. Results of dissociation energy are in excellent agreement with experimental values. Ionization energy errors are somewhat larger than those of other methods. We conclude with a discussion of several possible sources of error as well as a direction for the improvement.

For the first time, external uniaxial stress has been used in a (mu)('+)SR experiment. The stress dependences of the following parameters were obtained for Fe crystals: the muon precessional frequency, (nu)(,(mu)), the transverse (longitudinal) depolarization rates, 1/T(,2) (1/T(,1)), and F(,T)/F(,L), the ratio of the probabilities for the muon to find domains with transverse/longitudinal fields. The shift in (nu)(,(mu)) was -0.34 (+OR-) 0.023 MHz per 100 micro-strain along the -axis. Changes in other parameters depend on the sample history but they, in general, increase with stress.;External stress changes the muon occupational probability at each site which significantly affects the dipolar field averaged over interstitial sites of the same initial symmetry. This change in the averaged dipolar field is shown to be the main cause of the shift in (nu)(,(mu)). to calculate the dipolar field at each site, the finite extension of the muon probability density and displacement of neighboring host atoms around the site are explicitly taken into account. From the experimental results and the dipolar field calculation, it is possible to estimate the anisotropy of the double-force tensor, (P(,1)-P(,2)), for the muon in Fe. This clearly shows that in Fe, for reasonable muon wave function shapes, the muon is more likely to occupy the 4T(0) site configuration.;For a random distribution of domains among the six easy axes of Fe, the dipolar field averaged over a region of the sample should be zero. However, the external stress breaks this randomness and with a certain magnitude of tensile stress in the z-axis, domains will align along the (+OR-) z-directions. A muon with its initial spin aligned perpendicular to the z-axis does not distinguish the stress induced domain alignment from the saturation along the + or - z direction. The experimental result shows the same stress dependence of (nu)(,(mu)) for both the stress induced and the externally saturated domain alignments. as expected the change in (nu)(,(mu)) with low stress is very small without the application of an external saturation field. Also, the change in F(,T)/F(,L) is consistent with that in (nu)(,(mu)) indicating that this parameter is a good measure of the domain alignment.;Similar results were obtained for polycrystalline samples. The interpretation made on the single crystal result is applicable to these results and it is possible to explain why local strains in Fe tend to reduce the magnitude of (nu)(,(mu)).

No description available.

Multinuclear NMR of 93Nb, 45Sc, and 207Pb has been carried out to study the structure, disorder, and dynamics of a series of important solid solutions: perovskite relaxor ferroelectric materials (1-x) Pb(Mg1/3Nb 2/3)O3-x Pb(Sc1/2Nb1/2)O 3 (PMN-PSN).;93Nb NMR investigations of the local structure and cation order/disorder are presented as a function of PSN concentration, x. The superb fidelity and accuracy of 3QMAS allows us to make clear and consistent assignments of spectral intensities to the 28 possible nearest B-site neighbor (nBn) configurations, (NMg, NSc, NNb), where each number ranges from 0 to 6 and their sum is 6. For most of the 28 possible nBn configurations, isotropic chemical shifts and quadrupole product constants have been extracted from the data. The seven configurations with only larger cations, Mg 2+ and Sc3+ (and no Nb5+) are assigned to the seven observed narrow peaks, whose deconvoluted intensities facilitate quantitative evaluation of, and differentiation between, different models of B-site (chemical) disorder. The "completely random" model is ruled out and the "random site" model is shown to be in qualitative agreement with the NMR experiments. to obtain quantitative agreement with observed NMR intensities, the random site model is slightly modified by including unlike-pair interaction energies.;To date, 45Sc studies have not been as fruitful as 93Nb NMR because the resolution is lower in the 45Sc spectra. The lower resolution of 45Sc spectra is due to a smaller span of isotropic chemical shift (40 ppm for 45Sc vs. 82 ppm for 93Nb) and to the lack of a fortuitous mechanism that simplifies the 93Nb spectra; for 93Nb the overlap of the isotropic chemical shifts of 6-Sc and 6-Nb configurations results in the alignment of all the 28 configurations along only seven quadrupole distribution axes.;Finally we present variable temperature 207Pb static, MAS, and 2D-PASS NMR studies. Strong linear correlations between isotropic and anisotropic chemical shifts show that Pb-O bonds vary from more ionic to more covalent environments. Distributions of Pb-O bond lengthes are also quantitatively described. Such distributions are used to examine two competing models of Pb displacements; the shell model and the unique direction model. Only the latter model is able to reproduce the observed Pb-O distance distribution.

A planar antenna RF plasma enhanced chemical vapor deposition apparatus was built for carbon nanostructure syntheses. When operated in inductive and capacitive plasma discharging modes, two carbon nanostructures, carbon nanotube (CNT) and carbon nanosheet (CNS), were synthesized, respectively.;A nanosphere lithography method was developed and used to prepare catalyst patterns for CNT growth. Using capacitively coupled C2H2/NH 3 plasma, randomly oriented CNT were synthesized on Ni dot patterned Si substrates. Aligned CNT arrays were grown on SiO2 coated Si substrates, using both C2H2/NH3 and CH 4/H2 capacitive plasmas.;When operated in inductive coupling mode, CNS were successfully deposited on a variety of substrates without any catalyst. Carbon nanosheets are a novel two-dimensional structure, have smooth surface morphologies and atomically thin edges, and are free-standing roughly vertical to substrate surfaces. CNS have a defective graphitic crystalline structure, and contain only C and H elements. Typical CNS growth parameters are 680??C substrate temperature, 40% CH4 in H2, 900 W RF power, and 100 mTorr total gas pressure. Morphology, growth rate, and structure of CNS change with the variations in the growth parameters. Increasing substrate temperature yields a less smooth morphology, a faster growth rate, and more defects in CNS; increasing CH 4 concentration causes a faster growth rate and more defects in CNS, but only slightly changes the morphology; increasing RF power results in a more smooth morphology, a faster growth rate, and less defects in CNS; and decreasing total gas pressure induces a less smooth morphology, a faster growth rate, and more defects in CNS.;In CNS growth mechanism, a base layer forms underneath the vertical sheets; the growth of CNS is through growth species surface diffusion; the electric field near substrate surfaces promotes and keeps the vertical orientation of the CNS, and the atomic hydrogen etching keeps the CNS atomically thin.;Carbon nanosheets have large surface areas, and can stabilize metal thin films into particles 3-5 nm in diameters. For field emission testing, typical CNS have turn-on fields of 5-10 V/mum, a maximum emission current of 28 mA, an emission current density of 2 mA/mm2, and a life-time of 200 hours.

We examine the energy cascades and quantum vortex structures in two-dimensional quantum turbulence through a special unitary time evolution algorithm. An early attempt at using the Lattice Boltzmann Method proved successful in correctly representing some features of the Nonlinear Schrodinger System (NLS), such as the phase shift following the one-dimensional soliton-soliton collision, as well as the two-dimentional modulation instability. However, to accurately evaluate NLS, the implicit Euler method is required to resolve the time evolution, which is computationally expensive. A more accurate and efficient method, the Quantum Lattice Gas model is employed to simulate the quantum turbulence governed by the Gross-Pitaevskii equation, an equaiton that describes the evolution of the ground state wave function for a Bose-Einstein condensate (BEC). It is discovered that when the ratio of the internal energy to the kinetic energy is below 0.05, an unexpected short Poincare recurrence occurs independent of the initial profile of the wave function. It is demonstrated that this short recurrence is destroyed as the internal energy is strengthened. to compare the two-dimensional quantum turbulence with its classical counterpart, the incompressible energy spectra of quantum turbulence is analyzed. However, the result reveals no sign of dual cascades which is a hallmark of the classical incompressible two-dimensional fluid (inverse energy cascade to large scales with a direct cascade of enstrophy to small scales). It is the spectra of the compressible energy that can exhibits multiple cascades, but this is strongly dependent on the initial condition.