Pressure-induced kinetics of the a to x transition in zirconium
Abstract not provided
Jacobsen, M. K.↗
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Direct and real time probe of photoinduced structure transition in colossal magnetoresistive material
Here, we report a direct and real time measurement of photoinduced structure phase transition in single crystal La 0.84 Sr 0.16 MnO 3 using femtosecond electron diffraction. The melting of orthorhombic lattice ordering under femtosecond optical excitation is found involving two distinct processes with different time scales, an initial fast melting of orthorhombic phase in about 4 ps and a subsequent slower transformation in 90 ps and longer timescales. Furthermore, the fast process is designated as the initial melting of orthorhombic phase induced by the Mn-O bond change that is most likely driven by the quenching of the dynamic Jahn-Teller distortion following the photo-excitation. We attribute the slow process to the growing of newly formed structure domain from the photo-excited sites to the neighboring non-excited orthorhombic sites.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Electrostatic levitation facility optimized for neutron diffraction studies of high temperature liquids at a spallation neutron source
Neutron diffraction studies of metallic liquids provide valuable information about inherent topological and chemical ordering on multiple length scales as well as insight into dynamical processes at the level of a few atoms. However, there exist very few facilities in the world that allow such studies to be made of reactive metallic liquids in a containerless environment, and these are designed for use at reactor-based neutron sources. We present an electrostatic levitation facility, NESL (for Neutron ElectroStatic Levitator), which takes advantage of the enhanced capabilities and increased neutron flux available at spallation neutron sources (SNSs). NESL enables high quality elastic and inelastic neutron scattering experiments to be made of reactive metallic and other liquids in the equilibrium and supercooled temperature regime. The apparatus is comprised of a high vacuum chamber, external and internal neutron collimation optics, and a sample exchange mechanism that allows up to 30 samples to be processed between chamber openings. Two heating lasers allow excellent sample temperature homogeneity, even for samples approaching 500 mg, and an automated temperature control system allows isothermal measurements to be conducted for times approaching 2 h in the liquid state, with variations in the average sample temperature of less than 0.5%. To demonstrate the capabilities of the facility for elastic scattering studies of liquids, a high quality total structure factor for Zr{sub 64}Ni{sub 36} measured slightly above the liquidus temperature is presented from experiments conducted on the nanoscale-ordered materials diffractometer (NOMAD) beam line at the SNS after only 30 min of acquisition time for a small sample (∼100 mg)
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
In-situ study of the growth of CuO nanowires by energy dispersive X-ray diffraction
Growth of CuO nanowires by annealing method has been studied in-situ by grazing incidence Energy Dispersive X-ray Diffraction (EDXRD) technique on Indus-2. It was observed that Cu slowly oxidized to Cu{sub 2}O and finally to CuO. The data was taken as a function of time at two annealing temperatures 500 Degree-Sign C where nanowires form and 300 Degree-Sign C where nanowires don't form. We found that the strain in the CuO layer may be a principal factor for the spontaneous growth of nanowires in annealing method.
36 MATERIALS SCIENCE↗
Neutron diffraction studies for realtime leaching of catalytic Ni
The leaching of Al from intermetallic samples of Nickel Aluminium alloys to form Raney-type nickel catalysts is widely used in the hydrogenation industry, however, little is known of the leaching process itself. In this study, the leaching of Al was measured in realtime, in situ, using the high-flux powder neutron diffractometer, D20, at the Institut Laue-Langevin. Despite the liberation of hydrogen and effervescent nature of the reaction the transformation of the dry powder phases into Raney-type Ni was determined. Samples produced by gas-atomisation were found to leach faster than those produced using the cast and crushed technique. Regardless of processing route of the precursor powder, the formation of spongy-Ni occurs almost immediately, while Ni{sub 2}Al{sub 3} and NiAl{sub 3} continue to transform over longer periods of time. Small-angle scattering and broadening of the diffraction peaks is an evidence for the formation of the smaller Ni particles. Understanding the kinetics of the leaching process will allow industry to refine production of catalysts for optimum manufacturing time while knowledge of leaching dynamics of powders produced by different manufacturing techniques will allow further tailoring of catalytic materials.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Solvothermal synthesis and characterization of a CuInTe{sub 2} absorber for thin-film photovoltaics
Graphical abstract: Display Omitted Highlights: ► We tried to fabricate a CuInTe{sub 2} compound via the solvothermal reaction. ► A resulting sample exhibited the tetragonal crystalline structure of CuInTe{sub 2}. ► The sample showed a wide absorption range from the NIR through the visible region. ► The sample was confirmed to record a favorable absorption coefficient. -- Abstract: A solution-based process was developed for the preparation of a CuInTe{sub 2} material that can be used as an absorber in thin-film photovoltaics. We performed a solvothermal synthesis under specific processing conditions to generate the CuInTe{sub 2} material. The resulting product showed different diffraction patterns and morphology depending on the reaction time and temperature. We optimized the preparation process by investigating the reaction parameters to obtain CuInTe{sub 2} particles with the desired properties. The resulting product exhibited a broad absorption spectrum from the near infrared through the visible region and had a favorable absorption coefficient.
36 MATERIALS SCIENCE↗
Absolute contrast estimation for soft X-ray photon fluctuation spectroscopy using a variational droplet model
Abstract X-ray photon fluctuation spectroscopy using a two-pulse mode at the Linac Coherent Light Source has great potential for the study of quantum fluctuations in materials as it allows for exploration of low-energy physics. However, the complexity of the data analysis and interpretation still prevent recovering real-time results during an experiment, and can even complicate post-analysis processes. This is particularly true for high-spatial resolution applications using CCDs with small pixels, which can decrease the photon mapping accuracy resulting from the large electron cloud generation at the detector. Droplet algorithms endeavor to restore accurate photon maps, but the results can be altered by their hyper-parameters. We present numerical modeling tools through extensive simulations that mimic previous x-ray photon fluctuation spectroscopy experiments. By modification of a fast droplet algorithm, our results demonstrate how to optimize the precise parameters that lift the intrinsic counting degeneracy impeding accuracy in extracting the speckle contrast. These results allow for an absolute determination of the summed contrast from multi-pulse x-ray speckle diffraction, the modus operandi by which the correlation time for spontaneous fluctuations can be measured.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
X-Ray Sources and High-Throughput Data Collection Methods
X-ray diffraction experiments on protein crystals are at the core of the structure determination process. An overview of X-ray sources and data collection methods to support structure-based drug design (SBDD) efforts is presented in this chapter. First, methods of generating and manipulating X-rays for the purpose of protein crystallography, as well as the components of the diffraction experiment setup are discussed. SBDD requires the determination of numerous protein-ligand complex structures in a timely manner, and the second part of this chapter describes how to perform diffraction experiments efficiently on a large number of crystals, including crystal screening and data collection.
59 BASIC BIOLOGICAL SCIENCES↗
Diffraction-Based Optical Switching with MEMS
In this article, we are presenting an overview of MEMS-based (Micro-Electro-Mechanical System) optical switch technology starting from the reflective two-dimensional (2D) and three-dimensional (3D) MEMS implementations. To further increase the speed of the MEMS from these devices, the mirror size needs to be reduced. Small mirror size prevents efficient reflection but favors a diffraction-based approach. Two implementations have been demonstrated, one using the Texas Instruments DLP (Digital Light Processing), and the other an LCoS-based (Liquid Crystal on Silicon) SLM (Spatial Light Modulator). These switches demonstrated the benefit of diffraction, by independently achieving high speed, efficiency, and high number of ports. We also demonstrated for the first time that PSK (Phase Shift Keying) modulation format can be used with diffraction-based devices. To be truly effective in diffraction mode, the MEMS pixels should modulate the phase of the incident light. We are presenting our past and current efforts to manufacture a new type of MEMS where the pixels are moving in the vertical direction. The original structure is a 32 x 32 phase modulator array with high contrast grating pixels, and we are introducing a new sub-wavelength linear array capable of a 310 kHz modulation rate
36 MATERIALS SCIENCE↗
Upscaling X-ray nanoimaging to macroscopic specimens
Upscaling X-ray nanoimaging to macroscopic specimens has the potential for providing insights across multiple length scales, but its feasibility has long been an open question. By combining the imaging requirements and existing proof-of-principle examples in large-specimen preparation, data acquisition and reconstruction algorithms, the authors provide imaging time estimates for howX-ray nanoimaging can be scaled to macroscopic specimens. To arrive at this estimate, a phase contrast imaging model that includes plural scattering effects is used to calculate the required exposure and corresponding radiation dose. The coherent X-ray flux anticipated from upcoming diffraction-limited light sources is then considered. This imaging time estimation is in particular applied to the case of the connectomes of whole mouse brains. To image the connectome of the whole mouse brain, electron microscopy connectomics might require years, whereas optimized X-ray microscopy connectomics could reduce this to one week. Furthermore, this analysis points to challenges that need to be overcome (such as increased X-ray detector frame rate) and opportunities that advances in artificial-intelligence-based `smart' scanning might provide. While the technical advances required are daunting, it is shown that X-ray microscopy is indeed potentially applicable to nanoimaging of millimetre- or even centimetre-size specimens.
97 MATHEMATICS AND COMPUTING↗
Active cooling of pulse compression diffraction gratings for high energy, high average power ultrafast lasers
Laser energy absorption and subsequent heat removal from diffraction gratings in chirped pulse compressors poses a significant challenge in high repetition rate, high peak power laser development. In order to understand the average power limitations, we have modeled the time-resolved thermo-mechanical properties of current and advanced diffraction gratings. We have also developed and demonstrated a technique of actively cooling Petawatt scale, gold compressor gratings to operate at 600W of average power - a 15x increase over the highest average power petawatt laser currently in operation. As a result, combining this technique with low absorption multilayer dielectric gratings developed in our group would enable pulse compressors for petawatt peak power lasers operating at average powers well above 40kW.
42 ENGINEERING↗
X-ray Diffraction and Neutron Scattering Analysis of Natural and Synthetic Spider Silk Fibers
Spider silks have the potential to provide new bio-inspired materials for numerous applications in bioenergetics and products ranging from protective clothing to artificial ligaments and tendons. A number of spider silk genes have been cloned and sequenced by the Lewis laboratory revealing the basis for understanding the key elements of spider silk proteins with respect to their materials performance. In particular, specific amino acid motifs have been identified which have been conserved for over 125 million years in all spiders that use their silk to physically trap prey. The key element in taking the next step toward generating bio-based materials from spider silks will be to move from the current descriptive data to predictive knowledge. Current efforts are focused on mimicking spider silk through synthetic proteins. In developing synthetic silk fibers, we first need to understand the complete secondary and tertiary structure of natural silk so that we can compare synthetic constructs to the natural material. Being able to compare the structure on a single fiber level is critical to the future of molecular directed mimic development because we can vary mechanical properties by different spinning methods. The new generation of synchrotron x-ray diffraction and neutron beamlines will allow, for the first time, determination of the molecular structure of silk fibers and synthetic mimics. We propose an exciting new collaborative research team working jointly between Argonne National Laboratory, Arizona State U. and the University of Wyoming to address the ?characterization of synthetic and natural spider silk fibers using x-ray and neutron diffraction.? Thus these new methodologies will provide understanding of current fibers and determine changes needed to produce fibers with specific properties. The following specific aims are proposed: ? Synthesize spider silk fibers with molecular structures mimicking that of natural silks. Test the mechanic properties of these materials and compare them to natural silk fibers. ? Develop x-ray and neutron diffraction techniques to better determine the structure in amorphous and semicrystalline biopolymers, such as spider silk fibers. ? Combine mechanical testing and structural x-ray and neutron diffraction data to develop a molecular understanding of the structure-function relationship in spider silk materials. ? Elucidate the role water plays in spider silk fiber formation and structure. Emphasis will be placed on combined neutron and NMR studies. ? Use solid-state Nuclear Magnetic Resonance (NMR) to characterize synthetic and natural spider silk materials that show potential as a biomimetic material or bio-inspired polymer architecture. ? Develop EPSCoR student and postdoctoral training and exposure to national laboratory facilities. ? Further develop scientific outreach and chemical education programs and research.
36 MATERIALS SCIENCE↗
Neutron intensity modulation and time-focusing with integrated Larmor and resonant frequency techniques
The analysis of neutron diffraction experiments often assumes that neutrons are elastically scattered from the sample. However, there is growing evidence that a significant fraction of the detected neutrons is in fact inelastically scattered, especially from soft materials and aqueous samples. Ignoring these inelastic contributions gives rise to inaccurate experimental results. To date, there has been no simple method with broad applicability for inelastic signal separation in neutron diffraction experiments. Here, we present a simple and robust method that we believe could be suited for this purpose. We use two radio frequency resonant spin flippers integrated with a Larmor precession field to modulate the neutron intensity and to encode the inelastic scattering information into the neutron data. All three components contribute to the spin encoding. The Larmor field serves several additional purposes. Its usage facilitates neutron time-focusing, eliminates the need for stringent magnetic shielding, and allows for compact setups. The scheme is robust, simple, and flexible. We believe that, with further improvements, it has the potential of adding inelastic signal discrimination capabilities to many existing diffraction instruments in the future.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Tailoring growth conditions for efficient tuning of band edge of CdS nanoparticles
CdS nanoparticles are successively synthesized by chemical precipitation method. The samples prepared at different reaction time and temperature are characterized by X-ray diffraction, Diffuse reflectance spectroscopy, Photoluminescence spectroscopy ans Energy dispersive x-ray analysis. Visible color variation is noted from light yellow to orange, indicates the quantum confinement effect and the results are again got confirmed from the optical studies. A shift in absorption peak is observed towards the lower region of the visible spectra - the “blue shift”- upon decrease in reaction time and temperature. Blue emission observed in the photoluminescence spectrum confirms the grain size induced confinement.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Zero Valent Iron for Reductive Removal of Technetium-99 from Aqueous Sulfate Solutions - 20347
This research investigates the reductive removal of technetium-99 ({sup 99}Tc) by zero valent iron (ZVI) from low activity waste (LAW) off-gas condensate simulant as a secondary treatment after recovery from vitrification planned at the Hanford Tank Waste Treatment and Immobilization Plant (WTP). Due to its high volatility, only a fraction of Tc{sup (VII)} will be incorporated into glass waste forms. Volatilized Tc will be captured by an off-gas treatment system with current plans to recycle off-gas condensate back to the vitrification facility. The scheme with off-gas recycling will increase Tc loading in the glass waste, but will also increase the concentrations of sulfate, halides, and other problematic constituents impeding overall LAW processing and increasing volume of the glass product. This study focuses on Tc{sup (VII)} removal by ZVI as a feasible pathway to minimize off-gas condensate recycling, which may result in a reduction in the volumes of LAW waste to be immobilized and subsequent cost savings. ZVI is an established treatment agent for redox-active contaminants such as trichloroethylene, nitrate, arsenic, chromium, phenol, and others. It is a commercially available and cost-effective material. Our previous experiments showed that ZVI is very efficient for the reductive removal of {sup 99}Tc. In this work we studied ZVI oxidation under aerobic conditions at pH 7 with 0.1 M Na{sub 2}SO{sub 4} solution (ionic strength, IS, 0.3 M) in the presence and absence of {sup 99}Tc. The concentration of {sup 99}Tc and the changes in pH, dissolved oxygen (DO), and oxidation-reduction potential (ORP) of the simulated solutions were monitored over 8 days. The formation of iron oxide phases was probed by X-ray diffraction (XRD). Obtained results suggest that ZVI contact time with {sup 99}Tc containing solutions for 6 hours resulted in nearly complete removal of {sup 99}Tc from the aqueous phase. XRD analysis showed that the oxidation of ZVI is rapid with formation of magnetite (Fe{sub 3}O{sub 4}) with minor percentage of goethite and maghemite. This work is a part of a larger set of studies investigating the feasibility of {sup 99}Tc reductive removal from the LAW off-gas condensate. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Solution of electromagnetic scattering problems using time domain techniques
New methods are developed to calculate the electromagnetic diffraction or scattering characteristics of objects of arbitrary material and shape. The methods extend the efforts of previous researchers in the use of finite-difference and pulse response techniques. Examples are given of the scattering from infinite conducting and nonconducting cylinders, open channel, sphere, cone, cone sphere, coated disk, open boxes, and open and closed finite cylinders with axially incident waves.
Britt, Charles L.↗
Response of fs-Laser-Irradiated Diamond by Ultrafast Electron Diffraction
Structural details of the proposed solid–liquid phase transition of carbon have remained elusive, despite years of study. While it is theorized that novel carbon materials form from a liquid precursor, experimental studies have lacked the temporal and spatial resolution necessary to fully characterize the purported liquid state. Here, in this work, we utilize megaelectronvolt-ultrafast electron diffraction (MeV-UED) to study laser irradiated submicron diamond thin films in a pump–probe scheme with picosecond time resolution to visualize potential structural changes of excited diamond. We probe the structure of diamond using a combination of fluences (13, 40 J/cm 2 ) and time delays (10, 25, 100 ps), but observe negligible changes in the static diffraction pattern of diamond and an overall decrease in diffraction intensity up to 100 ps after the excitation pulse. We thus conclude that no appreciable amount of liquid or graphitized carbon is present and highlight the structural resilience of bulk diamond to intense 800 nm ultrafast laser pulses.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A role for subducted super-hydrated kaolinite in Earth’s deep water cycle
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36 MATERIALS SCIENCE↗