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143 records · Page 8

Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids

Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as nonequilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multiphonon processes. Here, we develop an efficient first-principles methodology for calculating the all-phonon quantum mechanical structure factor of solids. We demonstrate our method by obtaining excellent agreement between measurements and calculations of the diffuse scattering patterns of black phosphorus, showing that multiphonon processes play a substantial role. The present approach constitutes a step towards the interpretation of static and time-resolved electron, x-ray, and neutron inelastic scattering data.

36 MATERIALS SCIENCE↗

Near-room-temperature ferromagnetic ordering in the pressure-induced collapsed-tetragonal phase in SrC⁢o 2 ⁢P 2

We present high-pressure electrical transport, magnetization, and single-crystal x-ray diffraction data on SrC⁢o 2 ⁢P 2 single crystals, revealing a transition from the uncollapsed tetragonal (ucT) to the collapsed tetragonal (cT) phase >∼10 GPa. This structural transition is accompanied by ferromagnetic (FM) ordering with a Curie temperature up to 260 K. First-principles-based density functional theory calculations show that there is a first-order transition between ucT and cT phases, with an onset ∼10 GPa as well as the appearance of FM ordering in the cT phase. Above ∼30 GPa, the experimental signatures of the magnetic ordering vanish in a first-order-like manner, consistent with the theoretical calculation results, indicating that SrC⁢o 2 ⁢P 2 is another example of the avoidance of quantum criticality in FM intermetallic compounds with almost room-temperature critical temperature. SrC⁢o 2 ⁢P 2 provides clear evidence that the structural, electronic, and magnetic properties associated with the cT transition are strongly entangled and are not only qualitatively captured by our first-principles-based calculations but are quantitatively reproduced as well.

density functional theory↗

Influence of excess silicon on polytype selection during metal-mediated epitaxy of GaN nanowires

For this work, we have examined the origins of polytype selection during metal-mediated molecular-beam epitaxy of GaN nanowires (NWs). High-angle annular dark-field scanning transmission electron microscopy reveals [111]-oriented zinc blende (ZB) NWs and [0001]-oriented wurtzite (WZ) NWs, with SixNy at the interface between individual NWs and the Si (001) substrate. Quantitative energy dispersive x-ray spectroscopy reveals a notably higher Si concentration of 7.0% ± 2.3% in zinc blende (ZB) NWs than 2.3% ± 1.2% in wurtzite (WZ) NWs. Meanwhile, density functional theory calculations show that incorporation of 8 at. % Si on the Ga sublattice inverts the difference in formation energies between WZ and ZB GaN, such that the ZB polytype of GaN is stabilized. This identification of Si and other ZB polytype stabilizers will enable the development of polytype heterostructures in a wide variety of WZ-preferring compounds.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Rare Earth and Transition Metal Containing Glasses

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Du, Jincheng↗

Toward accurate measurement of electromagnetic field by retrieving and refining the center position of non-uniform diffraction disks in Lorentz 4D-STEM

Recent advancement in scanning transmission electron microscopy (STEM) allows the use of 4D-STEM, a technique that captures an electron diffraction pattern at each scan point in STEM, to measure electrostatic and magnetic potential and field in materials. However, accurate measurement, separation of the magnetic and electric signals, and removal of artifacts remain challenging, especially in the presence of complex non-uniform diffraction contrast within the disks. In this work, based on dynamic simulations of 4D-STEM patterns built upon superstructures consisting of millions of atoms to account for different sample thickness and edge geometries, we show how the shape and intensity distribution of the central disk are affected by multiple scattering. We propose a robust refinement procedure through iteration of the spin-sensitive peak position of the disk-center in the circular Hough transform filtered images from experimental Lorentz 4D-STEM dataset after minimizing the possible artifacts, such as those due to the change of thickness, dynamic scattering, and scanning process. We verify that caution must be taken as in practice the rigid-disk-shift model used to reconstruct induction maps can easily break down due to disk-protrusion when there exists a nonconstant phase gradient or thickness within the width of the probe. Through quantitative analysis and comparing experiment with calculation the effect of the non-spin-related intensity distribution inside the disk as well as that causes the disk shift due to the intensity-protrusion can be removed, and high-quality magnetic field mapping is possible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ultrafast light-induced shear strain probed by time-resolved x-ray diffraction: Multiferroic BiFeO 3 as a case study

Enabling the light control of complex systems on ultrashort timescales gives rise to rich physics with promising applications. Although crucial, the quantitative determination of both the longitudinal and the shear photoinduced strains still remains challenging. Here, by scrutinizing asymmetric Bragg peaks pairs (±h01) in BiFeO 3 using picosecond time-resolved x-ray diffraction experiments, we simultaneously determine the longitudinal and shear strains. Importantly, we reveal a difference in the dynamical response of the longitudinal strain with respect to the shear one due to an interplay of quasilongitudinal and quasitransverse acoustic modes, well reproduced by our model. Lastly, we show that the relative amplitude of those strains can be explained only if both thermal and nonthermal processes contribute to the acoustic phonon photogeneration process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Single-crystal X-ray diffraction on the structure of (Al,Fe)-bearing bridgmanite in the lower mantle

Abstract Here we have performed single-crystal X-ray diffraction (SCXRD) experiments on two high-quality crystal platelets of (Al,Fe)-bearing bridgmanite (Mg0.88Fe0.0653+Fe0.0352+Al0.03)(Al0.11Si0.90)O3 (Fe10-Al14-Bgm) up to 64.6(6) GPa at room temperature in a Boehler-Almax type diamond-anvil cell. Refinements on the collected SCXRD patterns reveal reliable structural information of single-crystal Fe10-Al14-Bgm, including unit-cell parameters, atomic coordinates, and anisotropic displacement parameters. Together with Mössbauer and electron microprobe analyses, our best single-crystal refinement model indicates that the sample contains ~6.5 mol% Fe3+, 3.5 mol% Fe2+, and 3 mol% Al3+ in the large pseudo-dodecahedral site (A site), and ~11 mol% Al3+ in the small octahedral site (B site). This may indicate that Al3+ in bridgmanite preferentially occupies the B site. Our results show that the compression of Fe10-Al14-Bgm with pressure causes monotonical decreases in the volumes of AO12 pseudo-dodecahedron and BO6 octahedron (VA and VB, respectively) as well as the associated A-O and B-O bond lengths. The interatomic angles of B-O1-B and B-O2-B decrease from 145.2–145.8° at 4.2(1) GPa to 143.3–143.5° at 64.6(6) GPa. Quantitative calculations of octahedral tilting angles (Ф) show that Ф increases smoothly with pressure. We found a linear relationship between the polyhedral volume ratio and the Ф in the bridgmanite with different compositions: VA/VB = –0.049Φ + 5.549. Our results indicate an increased distortion of the Fe10-Al14-Bgm structure with pressure, which might be related to the distortion of A-site Fe2+. The local environmental changes of A-site Fe2+ in bridgmanite could explain previous results on the hyperfine parameters, abnormal lattice thermal conductivity, mean force constant of iron bonds and other physical properties, which in turn provide insights into our understanding on the geophysics and geochemistry of the planet.

Geochemistry & Geophysics↗

Au 3 -to-Ag 3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength

An efficient strategy for designing charge-transfer complexes using coinage metal cyclic trinuclear complexes (CTCs) is described herein. Due to opposite quadrupolar electrostatic contributions from metal ions and ligand substituents, [Au(m-Pz-(i-C 3 H7) 2 )] 3 ∙[Ag(m-Tz-(n-C 3 F 7 ) 2 )] 3 (Pz = pyrazolate, Tz = triazolate) has been obtained and its structure verified by single crystal X-ray diffraction – representing the 1st crystallographically-verified M 3 @M' 3 stacked adduct of monovalent coinage metal CTCs. Abundant supramolecular interactions with aggregate covalent bonding strength arise from a combination of M–M' (Au / Ag), metal–π, π–π interactions and hydrogen bonding in this charge-transfer complex, according to density functional theory analyses, yielding a computed binding energy of 66 kcal mol -1 between the two trimer moieties – a large value for intermolecular interactions between adjacent d 10 centres (nearly doubling the value for a recently claimed Au(I) / Cu(I) polar-covalent bond: Proc. Natl. Acad. Sci. U.S.A., 2017, 114, E5042) – which becomes 87 kcal mol -1 with benzene stacking. Surprisingly, DFT analysis suggests that: (a) some other literature precedents should have attained a stacked M 3 @M' 3 product akin to the one herein, with similar or even higher binding energy; and (b) a high overall intertrimer bonding energy by inferior electrostatic assistance, underscoring genuine orbital overlap between M and M' frontier molecular orbitals in such polar-covalent M–M' bonds in this family of molecules. The Au / Ag bonding is reminiscent of classical Werner-type coordinate-covalent bonds such as H 3 N: → Ag in [Ag(NH 3 ) 2 ] + , as demonstrated herein quantitatively. Solidstate and molecular modeling illustrate electron flow from the p-basic gold trimer to the p-acidic silver trimer with augmented contributions from ligand-to-ligand’ (LL'CT) and metal-to-ligand (MLCT) charge transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends

Addressing pertinent and perplexing questions regarding why nonfullerene acceptors (NFAs) promote higher power conversion efficiencies (PCEs) than traditional fullerenes and how photoactive bulk heterojunction (BHJ) film morphology, charge photogeneration, and recombination dynamics dictate solar cell performance have stimulated many studies of polymer solar cells (PSCs), yet quantitative relationships remain limited. Better understanding in these areas offers the potential to advance materials design and device engineering, afford higher PCEs, and ultimate commercialization. Here we probe quantitative relationships between BHJ film morphology, charge carrier dynamics, and photovoltaic performance in model binary and ternary blend systems having a wide bandgap donor polymer, a fullerene, and a promising NFA. We show that optimal PC 71 BM incorporation in a PBDB-TF:ITIC-Th binary system matrix retains the original π-face-on orientation, ITIC-Th crystallinity and BHJ film crystallite dimensions, and reduces film upper surface ITIC-Th segregation. Such morphology changes together simultaneously increase hole (μ h ) and electron (μ e ) mobilities, facilitate light-activated ITIC-Th to PC 71 BM domain electron delocalization, reduce free charge carrier (FC) bimolecular recombination (BR) within PBDB-TF:ITIC-Th mixed regions, and increase FC extraction pathways viaPBDB-TF:PC 71 BM pairs. The interplay of these effects yields significantly enhanced inverted cell short-circuit current density (J SC ), fill factor (FF), and PCE. Unexpectedly, we also find that excessive PC 71 BM in the PBDB-TF:ITIC-Th binary system alters the PBDB-TF orientation to π-edge-on, increases large scale PC 71 BM-rich aggregations and BHJ upper surface PC 71 BM composition. Further, these morphology changes increase parasitic decay processes such as intersystem crossing from photoexcited PC 71 BM, compromising the J SC , FF, and PCE metrics. ITIC-Th X-ray diffraction reveals a unique sidechain-dominated molecular network with previously unknown sidechain-end group stacking, rationalizing the STEM and GIWAXS results, photophysics, and the high μ e . DFT computation reveals charge transfer networks within ITIC-Th crystallites, supporting excited-state electron delocalization from ITIC-Th to PC 71 BM. This structure–property understanding leads to a newly reported NFA blend with PCE near 17%.

14 SOLAR ENERGY↗

Quantification of solution annealing effects on microstructure and property in a laser powder bed fusion 316H stainless steel

Solution annealing (SA) is an effective way to mitigate microstructural heterogeneity and to optimize mechanical performance of alloys manufactured by laser powder bed fusion (LPBF). In this study, a comprehensive and quantitative understanding of the recovery and recrystallization processes in the SA temperature range of LPBF 316H stainless steel is provided using results from analytical electron microscopy and in-situ high-energy synchrotron x-ray scattering. The profound effect of dislocation structures and secondary phase particles on mechanical performance, particularly under tension and creep conditions, is rationalized using deformation models that incorporate microstructural inputs. This study, for the first time, quantifies the broad effect of nano oxide inclusions on dislocation recovery kinetics, on grain growth and recrystallization kinetics, and on tension strength and creep resistance. The fundamental differences between the LPBF and the conventional wrought materials are revealed. The findings address critical questions in post-build processing of AM materials and pave the way for their rapid qualification for high temperature applications.

In-situ X-ray diffraction↗

Evolution and interplay of lithium metal interphase components revealed by experimental and theoretical studies

ABSTRACT: Lithium metal batteries (LMB) have high energy densities and are crucial for clean energy solutions. The characterization of lithium metal interphase is fundamentally and practically important but technically challenging. Taking advantage of synchrotron x-ray which has the unique capability of analyzing crystalline/amorphous phases quantitative-ly with statistical significance, we study the composition and dynamics of LMB interphase for a newly developed im-portant LMB electrolyte that is based on fluorinated ether. Pair distribution function analysis revealed the sequential role of anion and solvent in interphase formation during cycling. The relative ratio between Li2O and LiF first increases and then decreases during cycling, suggesting suppressed Li2O formation in both initial and long extended cycles. Theoretical studies revealed that in initial cycles, this is due to the energy barrier in many-electron transfer. In long extended cycles, the anion decomposition product Li2O encourages solvent decomposition by facilitating solvent adsorption on Li2O which is followed by concurrent depletion of both. This work highlights the important role of Li2O in transitioning from anion-derived interphase to a solvent-derived one.

Tan, Sha↗

Methods development towards automated, physics-informed, quantitative quality control of TRISO-SiC

Tristructural-isotropic (TRISO) fuel particles have been developed as a high-performance fuel for use in high-temperature gas-cooled reactor (HTGR) systems due to their high efficiency and stability under both normal and off-normal conditions. Broader deployment of this technology in advanced nuclear applications may benefit from quantitative quality assurance and quality control (QA/QC) methods that directly link TRISO properties to downstream performance. A key TRISO property is the SiC layer microstructure, which influences fission product retention during irradiation. However, existing QA/QC for the TRISO-SiC microstructure comprises only a qualitative visual inspection; therefore, there is a clear opportunity for the development of quantitative methods for TRISO QA/QC. Here, to this end, previous work has demonstrated an image processing approach to grain boundary (GB) identification and subsequent extraction of microstructural metrics; however, extensive twinning within the SiC layer complicates such analyses because twin GBs significantly influence microstructural metrics but are not expected to contribute to fission product transport. This study presents the initial development, training, and testing of an ML-based image segmentation algorithm designed to identify and remove twin GBs from standard backscattered electron micrographs, providing an industrially applicable, quantitative, and physically meaningful QA/QC approach for the TRISO-SiC microstructure. Although pixel-wise performance metrics for the twin predictions are low, the change in grain area and the number of GB pixels after twin removal predicted by the ML workflow are within 1% of the true values calculated using crystallographic data. This suggests that the model is well capable of predicting overall twin boundary structures and grain morphology, and continued advancement of this approach could enable automated, scalable, and physics-informed QA/QC for TRISO-SiC microstructures, supporting the reliable qualification of coated particle fuels for next-generation reactor systems.

Computer vision↗

BiCuI 4 (Pyridine) 5 a neutral ligand-supported compound of BiI 3 and CuI

Reaction of equimolar pyridine (Py) solutions BiI 3 and CuI produces the Py-supported 1:1 bimetallic complex BiCuI 4 (Py) 5 in quantitative yield. The title complex is only the second neutral complex to feature Cu–I–Bi bridging and shows an octahedral trans-[BiI 4 (Py) 2 ] unit joined to a distorted tetrahedral CuI(Py) 3 unit by an iodide bridge. The complex shows low thermal stability, decomposing under modest heating or vacuum to produce a mixture of BiI 3 and CuI. Thus, it is a potential entry/precursor to BiI 3 /CuI chemistry. Natural Localized Molecular Orbital (NLMO) calculations were performed to analyze the nature of the Cu–I–Bi bonds, revealing that the title compound lies on the cusp of being [Cu(Py) 3 ] + [BiI 4 (Py) 2 ] – . Diffuse reflectance spectroscopy measurements show a strong absorption band with an optical bandgap energy of 1.94 eV. Theoretical density of states (DOS) and time-dependent density functional theory (TD-DFT) experiments to map the electronic structure assign the primary electronic transition as a mixed halide/metal-to-ligand charge transfer between Cu–I–Bi donor orbitals and Py π* acceptor orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantification of room temperature strengthening of laser shock peened Ni-based superalloy using synchrotron microdiffraction

Laser shock peening (LSP), a surface modification technique, is promising to enhance the strength and wear resistance for Ni-based superalloys. To understand the strengthening mechanism in a laser shock peened Ni-based superalloy DZ417G, we utilize synchrotron poly- and monochromatic X-ray microdiffraction, as well as electron microscopy and microhardness to quantify the local microstructures and mechanical properties at various depths. In the 1.2-mm-deep hardened layer, the microhardness increases monotonically by ~50% from the unaffected interior to the surface. Quantitative microdiffraction analysis shows that large amounts of dislocations are introduced by LSP. High densities of 7.1 × 10 15 m -2 and 11.8 × 10 15 m -2 are seen close to the peened surface for the γ- and γ'-phases, respectively, which are 5 and 20 times of those in the unaffected region. Different gradients of dislocation density are observed for the two phases from interior to surface, and their combined effect accounts well for the hardness increment. Due to the unaltered γ'-precipitates and chemical composition in the LSP affected zone, the large density of dislocations dominates the observed strengthening. Combined poly- and monochromatic X-ray microdiffraction allows quantifying the local microstructures of plastic deformation over a large sampling scale that can hardly be achieved using other materials characterization techniques.

36 MATERIALS SCIENCE↗

A Quantitative Method for In Situ Pump-Beam Metrology in 4D Ultrafast Electron Microscopy

In this work, we report a method for measuring spot size and focusing conditions of the femtosecond (fs) excitation laser in situ at the specimen location in 4D ultrafast electron microscopy (UEM). The method makes use of threshold laser ablation behaviors of thin amorphous carbon membranes. For Gaussian beam profiles and for ablation threshold fluence values, we analytically derive expressions describing the relationship between ablated hole size and the actual laser spot size. Using these expressions, we developed experimental procedures for characterizing the shape and spot size of the pump beam at the specimen. We demonstrate the viability of the approach for incident excitation wavelengths of 343 nm and 515 nm, thus illustrating the applicability of the method to a range of optical wavelengths without modification. Further, we show that by measuring ablated hole size as a function of focusing condition, a full metrological characterization of the Gaussian beam propagation properties can be performed. Finally, we find good agreement for spot sizes determined with this method and with those determined by extrapolation from measurements taken outside the microscope column. Overall, this method is a simple, cost-effective means for accurate and precise determination of key pump-beam parameters in situ at the specimen location in UEM experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic, Adaptive, Systems and Materials: Complex, Simple and Emergent Behaviors

This program has been funded by DoE/BES for twenty years. It has moved into and out of various subjects as it has developed, but it has retained its focus on complexity and complex systems. The project has evolved in the following way: Self-Assembly and Biomimetic Self-Assembly: All self-assembling systems depend upon a minimum of two types of interaction: a repulsion and an attraction. For the familiar molecular systems, attractive interactions are typically hydrogen bonds and electrostatic interactions. Repulsive interactions include steric effects, hydrophobic effects (in biological systems), and charge-charge repulsion. We have expanded this repertoire to include surface interactions, magnetic interactions, and others. I list these systems in the order in which we have explored them: i) A key emphasis in current work is in understanding how the movement of ions in a magnetic field (the Lorentz effect) interacts with catalytic systems. We have demonstrated that an acceleration in rate of reduction of CO 2 to CO can be accomplished by applying an external magnetic field. This acceleration is largely due to the application of the Lorentz effect on mass transport at the catalyst’s surface. ii) We have also extensively explored the influence of electrostatics, as exhibited in self-assembling systems, by tribocharging. iii) Another key system involves surface tension effects; examples include interactions between heavy particles floating at a liquid-air interface, and interacting by changes in surface area; interactions of bubbles and bubble rafts, behaviors of bubble trains in microfluidic networks, and behaviors of microorganisms in constraining environments. iv) This work has intentionally de-emphasized biological systems; but it does include some work on protein-ligand interactions and interactions among microorganisms. v) We have also explored applications of some of these effects, these explorations include bubble rafts as diffraction gratings, exploration of the structures that can be obtained by tribocharging and uses of these structures in exploring nucleation and melting of crystals. vi) Although not a major focus of this work, several other topics have emerged and offer opportunities for future work. These include the behavior of bubble trains and bubble rafts in microfluidic systems. A particularly interesting example is the formation of bubble trains that repeat in the alteration of large and small bubbles according to rules we do not presently understand, but are uniquely large-period oscillating systems. These systems offer a new route into understanding the instabilities of the type represented by oscillations. vii) We have also begun exploratory projects on magnetic levitation (especially to determine molecular density), and information storage (in molecules). Magnetic Levitation: Self-assembling and biomimetic systems require both attraction and repulsion. We have used electrostatics (tribocharging), interfacial free-energies (surface tension and related forces) and others. Potential uses include reconfigurable diffraction gratings and liquid lenses; exploration of mechanisms in tribocharging; tunneling in EGaIn junctions; and bubble trains (especially in micro-fluidic systems). Examples of systems representing these topics is included in the following papers: Complexity: Disks rotating at a water-air interface; Benard-Marangoni effects; Vortex-Crystals from spinning magnetic disks (Marangoni effects); EGaIn Electrode to study quantum tunneling; Self-Assembly of electrostatically-charged metallic spheres (electrets); Dynamically reconfigurable lens; Using computational designs of ligands for enzymes; Electrostatic self-assembly by tribocharging; Monodisperse bubble trains in microchannel systems; Inverted dripping faucet; Flames; Printing of micro-organisms to regenerate the “ink” of printing device; Using micro-organisms to move loads (“microoxen”); Motion of bacterial swarms near surfaces; Making monodisperse particles in microfluidic systems; Coding/decoding of information stored in droplet trains in microfluidic networks; Magnetic levitation; and Information storage. i) Tribocharging. The change in focus of this work on electrets from the fundamentals of charging to applications of these materials in studying self-assembly using electrostatic interactions. ii) Bubbles in Microchannels. The realization that systems of bubbles in microchannels represented a major opportunity to study complexity in a very tractable system, and the development of a semi-quantitative theory of this subject. iii) Flames. The growth of “flames” remains an exploratory subject for the research, although their currently relatively little active work involving it ongoing. iv) Systems with Microorganisms. The removal of work in biological systems from this project. Based on work supported in this program, we now have a significant project on the development of microfluidic tools for studying C. elegans (a nematode), but this work was not appropriate for a program focused on complexity, and we developed separate support for it. (It is, however, an example of successful seeding of a new area by BES.) The work on electrets has gone through a period in which a part of the program was the subject of a MURI; the focus of this work was to develop materials that did not charge electrostatically on friction or contact. The MURI is now over, and the work on dynamic self-assembly (supported by BES) is the major focus. “Flames” has also enjoyed synergistic support, in terms of a project supported by DARPA on flame suppression (in the absence of extinguishing agents, using acoustic and electrostatic interactions). This work was helpful in understanding some of the basics of flames, but is entirely distinct from the BES focus in complexity. A growing interest is in the Lorentz effect. The Lorentz effect is the force exerted on charged particles (electrons, ions, charged molecules) when they move through a perpendicular magnetic field. The Lorentz effect is almost ubiquitous in modern technology: examples of applications include electric motors, dynamos, cathode ray tubes, many batteries, and most systems that control electrical currents with magnetic forces. We have begun to explore the Lorentz effect in electrochemical systems and heterogeneous catalytic systems involving charged organic species and inorganic ions. This work is still at an early stage, but initial studies that Lorentz effects can be large when ions move through magnetic fields, or magnetic fields move in the presence of ions.

36 MATERIALS SCIENCE↗

Analysis of furnace contamination on superconducting radio frequency niobium using secondary-ion mass spectrometry

Detection of surface contamination on niobium materials used in superconducting radio frequency (SRF) applications is difficult due to quantitative sensitivity and near-atomic depth resolution needed. Inspection of samples known to have experienced surface contamination was found to have inconsistent nitride coverage after high-temperature nitrogen gas exposure (“doping”). Here we compare contaminating species found on samples treated in several different vacuum furnaces, both “exposed” directly in the chamber and “protected” by containment shielding from evaporative sources with “furnace caps.” Typically, furnace caps are used to impede contamination from reaching the interior surface of cavities during the high-temperature vacuum bake that immediately precedes exposure to nitrogen gas. Although, to date, little is known about the effectiveness of these caps, SIMS results showed that they were effective in limiting contamination arising from the furnace environment. Inspection of sample surfaces by SEM showed a lack of nitrides present on contaminated specimens. TEM with energy dispersive spectroscopy performed on these samples revealed that a carbon-rich layer now existed, indicating that a relatively high contaminant load prevents the nucleation and growth of surface nitrides, while thus inhibiting interstitial nitrogen uptake. Except in extreme cases, subsequent removal of the top several micrometers of the surface via electropolishing appears to effectively eliminate any strong influence on the subsequent SRF cavity performance. With the absence of furnace cleaning, carbon contamination was found to be nearly 10× higher for protected nitrogen-doped and electropolished samples, with minimal metallic contamination detected for both processes. SIMS analysis was also performed to compare the cleanliness of samples fully prepared by such nitrogen “doping” with those prepared by a related process, involving the dissolution of niobium surface oxide and diffusion of oxygen into the surface. This oxygen doping or alloying process offers attractive advantages.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗