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Failure by fracture and fatigue in 'NANO' and 'BIO'materials

Description: The behavior of nanostructured materials/small-volumestructures and biologi-cal/bio-implantable materials, so-called "nano"and "bio" materials, is currently much in vogue in materials science. Oneaspect of this field, which to date has received only limited attention,is their fracture and fatigue properties. In this paper, we examine twotopics in this area, namely the premature fatigue failure ofsilicon-based micron-scale structures for microelectromechanical systems(MEMS), and the fracture properties of mineralized tissue, specificallyhuman bone.
Date: December 19, 2003
Creator: Ritchie, R.O.; Muhlstein, C.L. & Nalla, R.K.
Partner: UNT Libraries Government Documents Department

Comparison of AEO 2006 Natural Gas Price Forecast to NYMEX FuturesPrices

Description: On December 12, 2005, the reference case projections from ''Annual Energy Outlook 2006'' (AEO 2006) were posted on the Energy Information Administration's (EIA) web site. We at LBNL have in the past compared the EIA's reference case long-term natural gas price forecasts from the AEO series to contemporaneous natural gas prices that can be locked in through the forward market, with the goal of better understanding fuel price risk and the role that renewables play in mitigating such risk (see, for example, http://eetd.lbl.gov/ea/EMS/reports/53587.pdf or http://eetd.lbl.gov/ea/ems/reports/54751.pdf). As such, we were curious to see how the latest AEO gas price forecast compares to the NYMEX natural gas futures strip. This brief memo presents our findings. As a refresher, our past work in this area has found that over the past five years, forward natural gas contracts (with prices that can be locked in--e.g., gas futures, swaps, and physical supply) have traded at a premium relative to contemporaneous long-term reference case gas price forecasts from the EIA. As such, we have concluded that, over the past five years at least, levelized cost comparisons of fixed-price renewable generation with variable price gas-fired generation that have been based on AEO natural gas price forecasts (rather than forward prices) have yielded results that are ''biased'' in favor of gas-fired generation, presuming that long-term price stability is valued. In this memo we simply update our past analysis to include the latest long-term gas price forecast from the EIA, as contained in AEO 2006. For the sake of brevity, we do not rehash information (on methodology, potential explanations for the premiums, etc.) contained in our earlier reports on this topic; readers interested in such information are encouraged to download that work from http://eetd.lbl.gov/ea/EMS/reports/53587.pdf or http://eetd.lbl.gov/ea/ems/reports/54751.pdf. As was the case in the past five AEO releases (AEO 2001-AEO 2005), ...
Date: December 19, 2005
Creator: Bolinger, Mark & Wiser, Ryan
Partner: UNT Libraries Government Documents Department

A ray-based algorithm for multi-dimensional linearconversion

Description: A numerical algorithm is proposed for connecting the incoming and outgoing wave fields in studies of linear conversion. This is the first such ray-based algorithm for wave conversion in multiple spatial dimensions. it is demonstrated that, aside from the overall phase of the coupling, one can directly evaluate all quantities needed for the connection coefficients from the ray geometry. The ray dynamics is generated using the determinant of the dispersion matrix as the hamiltonian. Using information available while following an incoming ray, the algorithm automatically detects that the ray has entered a conversion region, evaluates the transmission and conversion coefficients, and launches the transmitted ray. The algorithm does not require any prior knowledge of the geometry of the conversion region. The algorithm is illustrated using a two-dimensional toroidal model with resonant conversion from a magnetosonic to an ion-hybrid wave.
Date: April 19, 2004
Creator: Tracy, Eugene R.; Kaufman, Allan N. & Jaun, Andre
Partner: UNT Libraries Government Documents Department

Progress in the Development of Superconducting Quadrupoles forHeavy-ion Fusion

Description: The Heavy Ion Fusion program is developing single aperture superconducting quadrupoles based on NbTi conductor, for use in the High Current Experiment at Lawrence Berkeley National Laboratory. Following the fabrication and testing of prototypes using two different approaches, a baseline design has been selected and further optimized. A prototype cryostat for a quadrupole doublet, with features to accommodate induction acceleration modules, is being fabricated. The single aperture magnet was derived from a conceptual design of a quadrupole array magnet for multi-beam transport. Progress on the development of superconducting quadrupole arrays for future experiments is also reported.
Date: August 19, 2002
Creator: Faltens, A.; Lietzke, A.; Sabbi, G.; Seidl, P.; Lund, S.; Manahan, R. et al.
Partner: UNT Libraries Government Documents Department

A Scaled Final Focus Experiment for Heavy Ion Fusion

Description: A one-tenth dimensionally scaled version of a final focus sub-system design for a heavy ion fusion driver is built and tested. By properly scaling the physics parameters that relate particle energy and mass, beam current, beam emittance, and focusing field, the transverse dynamics of a driver scale final focus are replicated in a small laboratory beam. The experiment uses a 95 {micro}A beam of 160 keV Cs{sup +} ions to study the dynamics as the beam is brought to a ballistic focus in a lattice of six quadrupole magnets. Diagnostic stations along the experiment track the evolution of the transverse phase space of the beam. The measured focal spot size is consistent with calculations and the report of the design on which the experiment is based. By uniformly varying the strengths of the focusing fields in the lattice, the chromatic effect of a small energy deviation on the spot size can be reproduced. This is done for {+-}1% and {+-}2% shifts and the changes in the focus are measured. Additionally, a 400 {micro}A beam is propagated through the experiment and partially neutralized after the last magnet using electrons released from a hot tungsten filament. The increase in beam current allows for the observation of significant effects on both the size and shape of the focal spot when the electrons are added.
Date: September 19, 2000
Creator: MacLaren, Stephan, Alexander
Partner: UNT Libraries Government Documents Department

Density functional theory study of nitrous oxide decomposition over Fe- and Co-ZSM-5

Description: Iron- and cobalt-exchanged ZSM-5 are active catalysts for the dissociation of nitrous oxide. In this study, density functional theory was used to assess a possible reaction pathway for the catalytic dissociation of N2O. The active center was taken to be mononuclear [FeO]+ or [CoO]+, and the surrounding portion of the zeolite was represented by a 24-atom cluster. The first step of N2O decomposition involves the formation of [FeO2]+ or [CoO2]+ and the release of N2. The metal-oxo species produced in this step then reacts with N2O again, to release N2 and O2. The apparent activation energies for N2O dissociation in Fe-ZSM-5 and Co-ZSM-5 are 39.4 and 34.6 kcal/mol, respectively. The preexponential factor for the apparent first-order rate coefficient is estimated to be of the order 107 s-1 Pa-1. While the calculated activation energy for Fe-ZSM-5 is in good agreement with that measured experimentally, the value of the preexponential factor is an order of magnitude smaller than that observed . The calculated activation energy for Co-ZSM-5 is higher than that reported experimentally. However, consistent with experiment, the rate of N2O decomposition on Co-ZSM-5 is predicted to be significantly higher than that on Fe-ZSM-5.
Date: December 19, 2001
Creator: Ryder, Jason A.; Chakraborty, Arup K. & Bell, Alexis T.
Partner: UNT Libraries Government Documents Department

Thermodynamic limits to the maximum Curie temperature in Ga1-xMnxAs

Description: Using the ion channeling techniques we find that a substantial fraction (up to 15%) of the Mn atoms reside in interstitial sites in Ga{sub 1-x}Mn{sub x}As alloys (with x ranging from 0.02 to 0.09). Moreover, the T{sub C} of Ga{sub 1-x}Mn{sub x}As is found to be very sensitive to annealing at temperatures close to the growth temperature of 265 C. Ion channeling results demonstrate that the increase of TC after annealing at 282 C can be attributed to a relocation of Mn atoms from interstitial sites to form random clusters. A series of Ga{sub 1-x-y}Mn{sub x}Be{sub y}As layers, in which the magnetic moments and free holes are independently controlled by the Mn and Be contents, respectively, are also investigated. A dramatic increase of the concentration of Mn interstitials and a reduction of T{sub C} are observed as the Be concentration increases, while the free hole concentration stays relatively constant at {approx}5x10{sup 20}cm{sup -3}. These results demonstrate that the concentrations of free holes as well as uncompensated Mn spins are governed by the position of the Fermi level, which controls the formation energy of compensating interstitial Mn acceptors. This Fermi-level-induced hole saturation is responsible for the commonly observed upper limit of 110 K for the Curie temperature of this material system.
Date: July 19, 2002
Creator: Yu, K.M.; Walukiewicz, W.; Wojtowicz, T.; Kuryliszyn, I.; Liu, X.; Sasaki, Y. et al.
Partner: UNT Libraries Government Documents Department

Electron avalanches in liquid argon mixtures

Description: We have observed stable avalanche gain in liquid argon when mixed with small amounts of xenon in the high electric field (>7 MV/cm) near the point of a chemically etched needle in a point-plane geometry. We identify two gain mechanisms, one pressure dependent, and the other independent of the applied pressure. We conclude that the pressure dependent signals are from avalanche gain in gas bubbles at the tip of the needle, while the pressure independent pulses are from avalanche gain in liquid. We measure the decay time spectra of photons from both types of avalanches. The decay times from the pressure dependent pulses decrease (increase) with the applied pressure (high voltage), while the decay times from the pressure independent pulses are approximately independent of pressure or high voltage. For our operating conditions, the collected charge distribution from avalanches is similar for 60 keV or 122 keV photon sources. With krypton additives, instead of Xe, we measure behavior consistent with only the pressure dependent pulses. Neon and TMS were also investigated as additives, and designs for practical detectors were tested.
Date: March 19, 2004
Creator: Kim, J.G.; Dardin, S.M.; Kadel, R.W.; Kadyk, J.A.; Wenzel, W.B. & Peskov, V.
Partner: UNT Libraries Government Documents Department

Shape Metamorphism Using p-Laplacian Equation

Description: We present a new approach for shape metamorphism, which is a process of gradually changing a source shape (known) through intermediate shapes (unknown) into a target shape (known). The problem, when represented with implicit scalar function, is under-constrained, and regularization is needed. Using the p-Laplacian equation (PLE), we generalize a series of regularization terms based on the gradient of the implicit function, and we show that the present methods lack additional constraints for a more stable solution. The novelty of our approach is in the deployment of a new regularization term when p --> infinity which leads to the infinite Laplacian equation (ILE). We show that ILE minimizes the supremum of the gradient and prove that it is optimal for metamorphism since intermediate solutions are equally distributed along their normal direction. Applications of the proposed algorithm for 2D and 3D objects are demonstrated.
Date: May 19, 2004
Creator: Cong, Ge; Esser, Mehmet; Parvin, Bahram & Bebis, George
Partner: UNT Libraries Government Documents Department

UV-Raman spectroscopy, X-ray photoelectron spectroscopy, and temperature programmed desorption studies of model and bulk heterogeneous catalysts

Description: X-ray photoelectron spectroscopy (XPS) and Temperature Programmed Desorption (TPD) have been used to investigate the surface structure of model heterogeneous catalysts in ultra-high vacuum (UHV). UV-Raman spectroscopy has been used to probe the structure of bulk model catalysts in ambient and reaction conditions. The structural information obtained through UV-Raman spectroscopy has been correlated with both the UHV surface analysis and reaction results. The present day propylene and ethylene polymerization catalysts (Ziegler-Natta catalysts) are prepared by deposition of TiCl{sub 4} and a Al(Et){sub 3} co-catalyst on a microporous Mg-ethoxide support that is prepared from MgCl{sub 2} and ethanol. A model thin film catalyst is prepared by depositing metallic Mg on a Au foil in a UHV chamber in a background of TiCl{sub 4} in the gas phase. XPS results indicate that the Mg is completely oxidized to MgCl{sub 2} by TiCl{sub 4} resulting in a thin film of MgCl{sub 2}/TiCl{sub x}, where x = 2, 3, and 4. To prepare an active catalyst, the thin film of MgCl{sub 2}/TiCl{sub x} on Au foil is enclosed in a high pressure cell contained within the UHV chamber and exposed to {approx}1 Torr of Al(Et){sub 3}.
Date: August 19, 2002
Creator: Tewell, Craig R.
Partner: UNT Libraries Government Documents Department

Baryogenesis and low energy CP violation

Description: CP violation is a crucial component in the creation of the matter - anti matter asymmetry of the universe. An important open question is whether the CP violating phenomena observeable in terrestrial experiments have any relation with those responsible for baryogenesis. We discuss two mechanisms of baryogenesis where this question can be meaningfully posed: ''electroweak baryogenesis'' and ''baryogenesis via leptogenesis''. We show how these scenarios can be constrained by existing and forthcoming experimental data. We present a specific example of both these scenarios where the CP violating phase in the Cabbibo Kobayashi Maskawa matrix is related in a calculable way to the CP violating phase responsible for baryogenesis.
Date: August 19, 1999
Creator: Worah, Mihir P.
Partner: UNT Libraries Government Documents Department

An injector for the proposed Berkeley Ultrafast X-Ray Light Source

Description: Berkeley Lab has proposed to build a recirculating linac based X-ray source for ultra-fast dynamic studies [1]. This machine requires a flat electron beam with a small vertical emittance and large x/y emittance ratio to allow for compression of spontaneous undulator emission of soft and hard x-ray pulses, and a low-emittance, round electron beam for coherent emission of soft x-rays via the FEL process based on cascaded harmonic generation [2]. We propose an injector system consisting of two high gradient high repetition rate photo cathode guns [3] (one for each application), an {approx}120 MeV super conducting linear accelerator, a 3rd harmonic cavity for linearization of the longitudinal phase space, and a bunch compressor. We present details of the design and the results of particle tracking studies using several computer codes.
Date: May 19, 2003
Creator: Lidia, Steven; Corlett, John; Pusina, Jan; Staples, John & Zholents, Alexander
Partner: UNT Libraries Government Documents Department

A highly portable, rapidly deployable system for eddy covariance measurements of CO2 fluxes

Description: To facilitate the study of flux heterogeneity within a region, the authors have designed, built, and field-tested a highly portable, rapidly deployable, eddy covariance CO{sub 2} flux measurement system. The system is built from off-the-shelf parts and was assembled at a minimal cost. The unique combination of features of this system allow for a very rapid deployment with a minimal number of field personnel. The system is capable of making high precision, unattended measurements of turbulent CO{sub 2} fluxes, latent heat (LE) fluxes, sensible heat fluxes (H), and momentum transfer fluxes. In addition, many of the meteorological and ecosystem variables necessary for quality control of the fluxes and for running ecosystem models are measured. A side-by-side field comparison of the system at a pair of established AmeriFlux sites has verified that, for single measurements, the system is capable of CO{sub 2} flux accuracy of about {+-} 1.2 {micro}mole/m{sup 2}/sec, LE flux accuracy of about {+-} 15 Watts/m{sup 2}, H flux accuracy of about {+-} 7 Watts/m{sup 2}, and momentum transfer flux accuracy of about {+-} 11 gm-m/sec/sec. System deployment time is between 2 and 4 hours by a single person. The system was measured to draw between 30 and 35 Watts of power and may be run from available line power, storage batteries, or solar panels.
Date: September 19, 2001
Creator: Billesbach, David P.; Fischer, Marc L.; Torn, Margaret S. & Berry, Joe A.
Partner: UNT Libraries Government Documents Department

A study of surface film formation on LiNi0.8Co0.15Al0.05O2 cathodes u sing attenuated total reflection infrared spectroscopy

Description: The surface films formed on commercial LiNi0.8Co0.15Al0.05O2 cathodes (ATD Gen2) charged from 3.75V to 4.2V vs. Li/Li+ in EC:DEC - 1M LiPF6 were analyzed using ex-situ Fourier transform infrared spectroscopy (FTIR) with the attenuated total reflection (ATR) technique. A surface layer of Li2CO3 is present on the virgin cathode, probably from reaction of the active material with air during the cathode preparation procedure. The Li2CO3 layer disappeared even after soaking in the electrolyte, indicating that the layer dissolved into the electrolyte possibly even before potential cycling of the electrode. IR features only from the binder (PVdF) and a trace of polyamide from the Al current collector were observed on the surfaces of cathodes charged to below 4.2 V, i.e., no surface species from electrolyte oxidation. Some new IR features were, however, found on the cathode charged to 4.2 V and higher. An electrolyte oxidation product was observed that appeared to contain dicarbonyl anhydride and (poly)ester functionalities. The reaction appears to be an indirect electrochemical oxidation with overcharging (removal of > 0.6 Li ions) destabilizing oxygen in the oxide lattice resulting in oxygen transfer to the solvent molecules.
Date: January 19, 2004
Creator: Song, S.-W.; Zhuang, G.V. & Ross Jr., P.N.
Partner: UNT Libraries Government Documents Department

Low-frequency crossover of the fractional power-law conductivity in SrRuO3

Description: We combine the results of terahertz time-domain spectroscopy with far-infrared transmission and reflectivity to obtain the conductivity of SrRuO{sub 3} over an unprecedented continuous range in frequency, allowing us to characterize the approach to zero frequency as a function of temperature. We show that the conductivity follows a simple phenomenological form, with an analytic structure fundamentally different from that predicted by the standard theory of metals.
Date: June 19, 2000
Creator: Dodge, J.S.; Weber, C.P.; Corson, J.; Orenstein, J.; Schlesinger, Z.; Reiner, J.W. et al.
Partner: UNT Libraries Government Documents Department

Low energy electron diffraction (LEED) and sum frequency generation (SFG) vibrational spectroscopy studies of solid-vacuum, solid-air and solid-liquid interfaces

Description: Electron based surface probing techniques can provide detailed information about surface structure or chemical composition in vacuum environments. The development of new surface techniques has made possible in situ molecular level studies of solid-gas interfaces and more recently, solid-liquid interfaces. The aim of this dissertation is two-fold. First, by using novel sample preparation, Low Energy Electron Diffraction (LEED) and other traditional ultra high vacuum (UHV) techniques are shown to provide new information on the insulator/vacuum interface. The surface structure of the classic insulator NaCl has been determined using these methods. Second, using sum frequency generation (SFG) surface specific vibrational spectroscopy studies were performed on both the biopolymer/air and electrode/electrolyte interfaces. The surface structure and composition of polyetherurethane-silicone copolymers were determined in air using SFG, atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). SFG studies of the electrode (platinum, gold and copper)/electrolyte interface were performed as a function of applied potential in an electrochemical cell.
Date: August 19, 2002
Creator: Hoffer, Saskia
Partner: UNT Libraries Government Documents Department

Recent improvements to the ASTRA particle tracking code

Description: The Astra simulation code has been successfully used in the design of linac and rf photoinjector systems utilizing beams with azimuthal symmetry. We present recently implemented changes to Astra that allow tracking of beams in beamlines without the assumption of any symmetry. The changes especially include a 3D mesh space charge algorithm and the possibility to import 3D electromagnetic fieldmaps from eigensolver programs.
Date: May 19, 2003
Creator: Flottmann, Klaus; Lidia, Steven & Piot, Philippe
Partner: UNT Libraries Government Documents Department

Lithium-based electrochromic mirrors

Description: Antimony, antimony-copper, and antimony-silver thin films were prepared by DC magnetron sputtering on glass substrates. Their reflectance and transmittance in the visible range were measured before and after electrochemical lithiation. The mixed metal films exhibited larger changes in reflectance and small shifts in the optical absorption edge compared with pure antimony films. Electrochromic cycling speed and stability of the Sb-Li system were improved by the addition of copper and silver.
Date: May 19, 2003
Creator: Richardson, Thomas J. & Slack, Jonathan L.
Partner: UNT Libraries Government Documents Department

Low-energy electron diffraction study of the thermal expansion of Ag(111)

Description: The temperature dependence of the first three interlayer distances of the Ag(111) surface was studied by low-energy electron diffraction (LEED) over the temperature range 128K to 723 K. The first three interlayer spacings and the effective Debye temperatures were extracted from the LEED analysis. At the lowest temperature, the first two interlayer spacings are slightly (0.5 percent) contracted. All three interlayer spacings increase with temperature, finally reaching expansions relative to the bulk of about 0.8 percent at the highest temperature studied. The effective surface Debye temperature is lowest for the outermost layer, increasing toward the bulk value for successive layers.
Date: May 19, 2000
Creator: Soares, E.A.; Leatherman, G.S.; Diehl, R.D. & Van Hove, M.A.
Partner: UNT Libraries Government Documents Department

Steric and electronic effects of 1,3-disubstituted cyclopentadienyl ligands on metallocene derivatives of Cerium, Titanium, Manganese, and Iron

Description: Sterically demanding 1,3-disubstituted cyclopentadienyl ligands were used to modify the physical properties of the corresponding metallocenes. Sterically demanding ligands provided kinetic stabilization for trivalent cerium compounds. Tris(di-t-butylcyclopentadienyl)cerium was prepared and anion competition between halides and cyclopentadienyl groups which had complicated synthesis of the tris(cyclopentadienyl)compound was qualitatively examined. Bis(di-t-butylcyclopentadienyl)cerium methyl was prepared and its rate of decomposition, by ligand redistribution, to tris(di-t-butylcyclopentadienyl)cerium was shown to be slower than the corresponding rate for less sterically demanding ligands. Asymmetrically substituted ligands provided a symmetry label for examination of chemical exchange processes. Tris[trimethylsilyl(t-butyl)cyclopentadienyl]cerium was prepared and the rate of interconversion between the C1 and C3 isomers was examined. The enthalpy difference between the two distereomers is 7.0 kJ/mol. The sterically demanding cyclopentadienyl ligands ansa-di-t-butylcyclopentadiene (Me2Si[(Me3C)2C5H3]2), ansa-bis(trimethylsilyl)cyclopentadiene (Me2Si[(Me3Si)2C5H3]2) and tetra-t-butylfulvalene and metallocene derivatives of the ligands were prepared and their structures were examined by single crystal X-ray crystallography. The effect that substituents on the cyclopentadienyl ring have on the pi-electron system of the ligand was examined through interaction between ligand and metal orbitals. A series of 1,3-disubstituted manganocenes was prepared and their electronic states were determined by solid-state magnetic susceptibility, electron paramagnetic resonance, X-ray crystallography, and variable temperature UV-vis spectroscopy. Spin-equilibria in [(Me3C)2C5H3]2Mn and [(Me3C)(Me3Si)C5H3]2Mn were examined and indicate an enthalpy difference of 15 kJ/mol between the high-spin and low-spin forms. Cyclopentadienyl groups resistant to intramolecular oxidative addition allowed isolation of compounds susceptible to intramolecular decomposition. A kinetically stable, base-free titanocene was prepared using di-t-butylcyclopentadienyl ligands and the reactivity of the compound toward small molecules was investigated. The titanocene reacts reversibly with hydrogen to form the titanocene dihydride and the equilibrium in solution between titanocene dihydride, and titanocene and hydrogen, was examined.
Date: May 19, 2000
Creator: Sofield, C.D.
Partner: UNT Libraries Government Documents Department