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DOE OSTI2023

Tailoring Growth Interfaces of Virtual Substrates for Power Electronics

Power electronics materials are poised to play a critical role in fulfilling next generation energy needs, with up to 90% of future energy demand predicted to flow through power electronics at some point.[1] Among a number of candidate materials, AlxGa1-xN is the strongest, having bipolar dopability, thermal and chemical stability, an ultra-wide bandgap, and demonstrated experimental feasibility. However, AlGaN growth is limited by a lack of lattice-matched substrates, ultimately stunting material quality at higher thicknesses needed for power electronics applications. Further, high power applications increasingly call for fully vertical device structures, necessitating a conductive substrate. [1] Recently our group identified the (111) plane of TaC as a conductive surface lattice-matched to Al0.55Ga0.45N, taking inspiration from prior work of AlN and GaN binaries on carbide and boride substrates. [2,3,4] In this talk we demonstrate the growth of (111)-oriented TaC by RF sputtering. We investigate the interface of TaC with sapphire and SiC substrates and identify means to suppress competing Ta2C nucleation in order to stabilize (111)-oriented TaC. Potential stacking sequences are identified with respect to crystal structure and observed twinning in the TaC films. We next assess structural changes and film recrystallization that results from face-to-face annealing of TaC thin films at high temperatures above 1500 degrees Celsius. Changes to grain structure and domain size are assessed by x-ray diffraction and surface morphology is explored using atomic force microscopy. Figure 1 shows significant improvements to in- and out-of-plane strain following annealing along with the formation of terraced step edges at the film surface. Strain as a function of material composition and thickness is considered, as this may play a major role in future nucleation of AlGaN layers.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗

DOE OSTI2025

Investigating Electron Conductivity Regimes in the Bacterial Cytochrome Wire OmcS

The anaerobic bacterium Geobacter sulfurreducens produces extracellular, electronically conductive cytochrome polymer wires that are conductive over micron length scales. Structure models from cryo-electron microscopy data show OmcS wires form a linear chain of hemes along the protein wire axis, which is proposed as the structural basis supporting their electronic properties. However, the mechanism by which this heme arrangement supports long-range electronic conduction remains unknown. Structure models from cryo-electron microscopy data show these wires form a linear chain of hemes along the protein wire axis, which is proposed as the structural basis supporting their electronic properties. Existing computational models using static heme redox potentials and coupling energies fail to explain experimental observations, predicting conductances 10,000 to 100,000 times lower than measured values. Here, we investigate how dynamic disorder affects site energies, interheme coupling, and long-range electronic conductivity within these cytochrome wires. We introduce an approach to extract charge carrier site information directly from Kohn–Sham density functional theory, without employing projector schemes, and show that site and coupling energies are highly sensitive to changes in interheme geometry and the surrounding electrostatic environment. Unlike models that incorporate dynamic disorder as a thermally averaged quantity, our quantum charge carrier model incorporates proxies for dynamic disorder through decoherence corrections, yielding predicted diffusion coefficient closer to what is expected from experiment and comparable with other organic-based electronic materials. Based on these simulations, we propose that the instantaneous fluctuations of the local electrostatic environment can transiently lift energy degeneracies and delocalize charge carriers. Furthermore, these studies reveal how incorporating dynamic fluctuations associated with the environment resolves the discrepancy between theory and experiment in microbial cytochrome wires and highlight design principles for bioinspired, heme-based conductive materials.

Bioinorganic chemistry↗

DOE OSTI2014

Polytypism in superhard transition-metal triborides

The quest of novel compounds with special structures and unusual functionalities continues to be a central challenge to modern materials science. Even though their exact structures have puzzled scientists for decades, superhard transition-metal borides (TMBs) have long been believed to exist only in simple crystal structures. Here, we report on a polytypic phenomenon in superhard WB3 and MoB3 with a series of energetically degenerate structures due to the random stacking of metal layers amongst the interlocking boron layers. Such polytypism can create a multiphase solid-solution compound with a large number of interfaces amongst different polytypes, and these interfaces will strongly hinder the interlayer sliding movement within each polytype, thereby further increase the hardness of this particular material. Furthermore, in contrast to the conventional knowledge that intrinsically strong chemical bonds in superhard materials should lead to high lattice thermal conductivity, the polytypic TMB3 manifest anomalously low lattice thermal conductivity due to structural disorders and phonon folding. These findings promise to open a new avenue to searching for novel superhard materials with additional functionalities.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Frequency-dependent damping in propagating slow magneto-acoustic waves

Propagating slow magneto-acoustic waves are often observed in polar plumes and active region fan loops. The observed periodicities of these waves range from a few minutes to a few tens of minutes and their amplitudes were found to decay rapidly as they travel along the supporting structure. Previously, thermal conduction, compressive viscosity, radiation, density stratification, and area divergence were identified to be some of the causes for change in the slow wave amplitude. Our recent studies indicate that the observed damping in these waves is frequency-dependent. We used imaging data from the Solar Dynamics Observatory/Atmospheric Imaging Assembly to study this dependence in detail and for the first time via observations we attempted to deduce a quantitative relation between the damping length and frequency of these oscillations. We developed a new analysis method to obtain this relation. The observed frequency dependence does not seem to agree with the current linear wave theory and it was found that the waves observed in the polar regions show a different dependence from those observed in the on-disk loop structures despite the similarity in their properties.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

Structural testing of concorde aircraft: Further report on United Kingdom tests

A summary of tests conducted on the Concorde aircraft nacelle structure is presented. The tests were conducted as a part of the structural development and certification program. The nacelle structural specimens are described. The problems associated with the intake testing and engine-bay and nozzle testing are discussed.

Harpur, N.↗

DOE OSTI2021

Cytochrome Nanowire XRD

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might represent a prominent strategy by which anaerobic microorganisms interact with the diversity of environments. The purpose of the proposed research is to apply these newly developed principles of electron exchange in microbial communities to the study of biogeochemical cycling in climate and subsurface systems. Previous studies revealed that soil bacteria Geobacter sulfurreducens produce conductive pili nanofilaments that facilitate long-range electron transport to extracellular electron acceptors and other cells. This discovery has already transformed our understanding of the function of microbial communities in diverse environments, making basic contributions to microbial ecology and helping to improve practical applications such as increasing current output of microbial fuel cells and enhancing the conversion of organic waste to methane. Microbial electron exchange via pili may also contribute to methane production in terrestrial environments that are major sources of atmospheric methane. However, the mechanism of electron transport through pili is not well understood. Initial studies have suggested that pili exhibit metallic-like conductivity similar to conducting polymer polyaniline. However, these studies were limited to electrical measurements. X-ray diffraction studies have suggested that aromatic amino acids tyrosine and phenylalanine are closely packed in pili. But these studies used homology modeling to predict the pilus assembly and information about the number of monomers in each pilus assembly unit and their organization are still lacking. The central hypothesis of this proposal is aromatics in pili enable intermolecular electron delocalization due to pi-stacking that can give rise to metallic-like conductivity. By analyzing pili structure using infrared scattering-scanning near field optical microscope (IR s-SNOM) and combining with solution NMR, Focused Ion Beam (FIB and computational capabilities, this work will provide comprehensive understanding of the conduction mechanism from a structure-function perspective. The specific aims are: 1) With infrared scattering scanning near field optical microscope (IR s-SNOM), image the organization and density of pilin monomers and pH-induced conformational changes in a pilus filament. 2) With solution NMR, resolve pH-induced structural changes in the pilin monomer. 3) Using Focused Ion Beam (FIB), draw electrodes on single pili to measure their conductivity. 4) With computational modeling using the NWChem, simulate the effect of environment on the electronic properties of pili as a function of pH. The proposed work will gain the nanoscale insight into the structure of the pili, as the basis for understanding interspecies electrical communications. The improved understanding will be harnessed to accelerate bioenergy production and bioremediation using pili as well as for predictive modeling of carbon cycling in diverse environments to reach the central goals of DOE-BER to develop sustainable energy sources, regulate the contaminants in the subsurface and understand the effects of greenhouse gas emissions on biosphere. The proposed studies will provide design principles for engineering of electrical interactions among these communities by manipulating the amino acid composition of pili. Moreover, these studies will identify the forces that maintain the function of these communities in the face of environmental perturbation. Therefore, these studies will help to address the need "to incorporate process understanding of biogeochemical cycling into a scalable hierarchy of predictive capabilities" specified in EMSL's Science Themes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Testing unified theories for ozone response in C 4 species

Abstract There is tremendous interspecific variability in O 3 sensitivity among C 3 species, but variation among C 4 species has been less clearly documented. It is also unclear whether stomatal conductance and leaf structure such as leaf mass per area (LMA) determine the variation in sensitivity to O 3 across species. In this study, we investigated leaf morphological, chemical, and photosynthetic responses of 22 genotypes of four C 4 bioenergy species (switchgrass, sorghum, maize, and miscanthus) to elevated O 3 in side‐by‐side field experiments using free‐air O 3 concentration enrichment (FACE). The C 4 species varied largely in leaf morphology, physiology, and nutrient composition. Elevated O 3 did not alter leaf morphology, nutrient content, stomatal conductance, chlorophyll fluorescence, and respiration in most genotypes but reduced net CO 2 assimilation in maize and photosynthetic capacity in sorghum and maize. Species with lower LMA and higher stomatal conductance tended to show greater losses in photosynthetic rate and capacity in elevated O 3 compared with species with higher LMA and lower stomatal conductance. Stomatal conductance was the strongest determinant of leaf photosynthetic rate and capacity. The response of both area‐ and mass‐based leaf photosynthetic rate and capacity to elevated O 3 were not affected by LMA directly but negatively influenced by LMA indirectly through stomatal conductance. These results demonstrate that there is significant variation in O 3 sensitivity among C 4 species with maize and sorghum showing greater sensitivity of photosynthesis to O 3 than switchgrass and miscanthus. Interspecific variation in O 3 sensitivity was determined by direct effects of stomatal conductance and indirect effects of LMA. This is the first study to provide a test of unifying theories explaining variation in O 3 sensitivity in C 4 bioenergy grasses. These findings advance understanding of O 3 tolerance in C 4 grasses and could aid in optimal placement of diverse C 4 bioenergy feedstock across a polluted landscape.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Teaching Laboratory Renovation

Scientists at universities across Iraq are actively working to report actual incidents and accidents occurring in their laboratories, as well as structural improvements made to improve safety and security, to raise awareness and encourage openness, leading to widespread adoption of robust Chemical Safety and Security (CSS) practices. The improvement of students’ understanding of concepts in science and its applications, practical scientific skills and understanding of how science and scientists work in laboratory experiences have been considered key aspects of education in science for over 100 years. Facility requirements for the necessary level of safety and security combined with specific requirements relevant to the course to be conducted dictate the structural design of a particular laboratory, and the design process must address both. This manuscript is the second in a series of five case studies describing laboratory incidents, accidents, and laboratory improvements. We summarize the process used to guide a major renovation of the chemistry instructional laboratory facilities at Al-Nahrain University and discuss lessons learned from the project.

chemistry laboratory↗

DOE OSTI2017

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si x C 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tunable Lithium-Ion Transport in Mixed-Halide Argyrodites Li 6–x PS 5–x ClBr x : An Unusual Compositional Space

Argyrodites, with fast lithium-ion conduction, are promising for applications in rechargeable solid-state lithium-ion batteries. In this article, we report a new compositional space of argyrodite superionic conductors, Li 6– x PS 5– x ClBr x [0 ≤ x ≤ 0.8], with a remarkably high ionic conductivity of 24 mS/cm at 25 °C for Li 5.3 PS 4.3 ClBr 0.7 . In addition, the extremely low lithium migration barrier of 0.155 eV makes Li 5.3 PS 4.3 ClBr 0.7 highly promising for low-temperature operation. Average and local structure analyses reveal that bromination ( x > 0) leads to (i) retention of the parent Li 6 PS 5 Cl structure for a wide range of x in Li 6– x PS 5– x ClBr x (0 ≤ x ≤ 0.7), (ii) co-occupancy of Cl – , Br – , and S 2– at 4a/4d sites, and (iii) gradually increased Li + -ion dynamics, eventually yielding a “liquid-like” Li-sublattice with a flattened energy landscape when x approaches 0.7. In addition, the diversity of anion species and Li-deficiency in halogen-rich Li 6– x PS 5– x ClBr x induce hypercoordination and coordination entropy for the Li-sublattice, also leading to enhanced Li + -ion transport in Li 6– x PS 5– x ClBr x . This study demonstrates that mixed-anion framework can help stabilize highly conductive structures in a compositional space otherwise unstable with lower anion diversity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Understanding and Controlling Conductivity Transitions in Correlated Solids: Spectroscopic Studies of Electronic Structure in Vanadates (Final Report)

This research project is focused on synchrotron radiation based x-ray spectroscopic studies of the metal to insulator transition in vanadium oxides. In doing so, we developed a fundamental understanding of the origins of conductivity transitions in correlated electron materials. Conductivity transitions can be driven by external and internal mechanisms, including electric and magnetic fields, chemical doping, defects, disorder, pressure, dimensionality, and temperature. Vanadium oxides, and vanadium dioxide in particular, display particularly complex electronic phenomena. Binary vanadium oxides, and ternary oxides with substituted metal cations, exhibit a broad range of complex conductivity transitions, as well as charge ordering transitions, structural phase transitions, frustrated spin structures, superconductivity, and unusual magnetic properties. As such, vanadates are a prototypical class of correlated material, where fundamentally important physical themes can be explored, both experimentally and theoretically. The experimental tools used were soft x-ray emission spectroscopy (XES), soft x-ray absorption spectroscopy (XAS), resonant inelastic soft x ray scattering (RIXS), x-ray photoemission spectroscopy (XPS), angle resolved photoemission spectroscopy (ARPES), and spectroscopic photoemission low energy electron microscopy (SPELEEM). This broad range of techniques delivered data that was used to understand the electronic structure in these oxides. Vanadium oxides as single crystals, thin films, polycrystalline powders, and nanoparticles were studied to determine the influence of the physical structure the materials properties. A rich and varied selection of experiments were performed, and by combining the information gathered by our x-ray spectroscopic techniques, we developed a comprehensive understanding of electronic structure in vanadium oxides. We measured band structures and Fermi surfaces, studied the coupling between collective excitations and quasi-particles, measured the local, site and element specific electronic structure, as well as the cation charge state, measured orbital hybridization, and measured element specific low energy valence excitations such as dd* and charge transfer excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Dehydration of the Uranyl Peroxide Studtite, [UO 2 (η 2 -O 2 )(H 2 O) 2 ]·2H 2 O, Affords a Drastic Change in the Electronic Structure: A Combined X-ray Spectroscopic and Theoretical Analysis

The dehydration of studtite, [UO 2 (2-O 2 )(H 2 O)2]·2H 2 O, to metastudtite, [UO 2 (2-O 2 )(H 2 O) 2 ], uranyl peroxide minerals that are major oxidative alteration phases of UO2 under conditions of geological storage, has been studied using X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy. XPS of the U 4f region shows small but significant differences between studtite and metastudtite, with the 4f binding energy of studtite the highest reported for a uranyl mineral studied by this technique. Further information on the changes in the electronic structure was elucidated using U M4-edge High Energy Resolution XANES (HR-XANES) spectroscopy, which directly probes f-orbital states. The transition from the 3d to the 5f* orbital is sensitive to variations of the U=Oaxial bond length and to changes in the bond covalency. We report evidences that the covalence in the uranyl fragment decreases upon dehydration. Photoluminescence spectroscopy at near liquid helium temperatures reveals significant spectral differences between the two materials, correlating with the X-ray spectroscopy results. A theoretical investigation has been conducted on the structures of both studtite and metastudtite and benchmarked to the HR-XANES spectra. These illustrate the sensitivity of the 3d to the 5f * transition towards U=Oaxial bond variation.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2014

Surface structure and electrical properties of solution processed lanthanum nickelate films

Conducting oxides with perovskite crystal structure have many advantages over the simple Pt or Au, Pt based metal bottom electrodes (BE), particularly in fabrication of ferroelectric as well as resistive random access memory devices, if they possess smooth surface morphology. LaNiO{sub 3} (LNO) thin films were prepared by modified chemical solution deposition method. Precursor solutions were spin coated onto SiO{sub 2}-substrates. Deposited layers were thermally treated in a pre-heated furnace at 550 °C and oxygenated up to 800 °C. Results of AFM and FESEM showed that films are very smooth (Ra = 1.69 nm), dense, crack-free and with monodispersed nanocrystallites. Growth conditions such as spinning rate, annealing rates and temperatures etc. have been optimized for mono dispersed crystallinity with very smooth surface morphology. Sheet resistivity, carrier concentration and RMS roughness were correlated with growth temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1984

A variable structure approach to robust control of VTOL aircraft

This paper examines the application of variable structure control theory to the design of a flight control system for the AV-8A Harrier in a hover mode. The objective in variable structure design is to confine the state trajectories to a subspace of the total state space. The motion in this subspace is insensitive to system parameter variations and external disturbances that lie in the range space of the control. A switching type of control law results from the design procedure. The control system was designed to track a vector-valued velocity command. For comparison, a proportional controller was designed using optimal linear regulator theory. Both controllers were evaluated for their transient response performance using a linear model; then a nonlinear simulation study of a hovering approach to landing was conducted. The variable structure controller outperformed its linear counterpart in the presence of wind disturbances and plant parameter uncertainties afforded by the simulation.

Calise, A. J.↗

NASA NTRS2015

Dried Plum Protects From Radiation-Induced Bone Loss by Attenuating Pro-Osteoclastic and Oxidative Stress Responses

Future space explorations beyond the earths magnetosphere will increase human exposure to space radiation and associated risks to skeletal health. We hypothesize that oxidative stress resulting from radiation exposure plays a major role in progressive bone loss and dysfunction in associated tissue. In animal studies, increased free radical formation is associated with pathological changes in bone structure, enhanced bone resorption, reduced bone formation and decreased bone mineral density, which can lead to skeletal fragility. Our long-term goals are to define the mechanisms and risk of bone loss in the spaceflight environment and to facilitate the development of effective countermeasures. We had previously reported that exposure to low or high-LET radiation correlates with an acute increase in the expression of pro-osteoclastic and oxidative stress genes in bone during the early response to radiation followed by pathological changes in skeletal structure. We then conducted systematic screening for potential countermeasures against bone loss where we tested the ability of various antioxidants to mitigate the radiation-induced increase in expression of these markers. For the screen, 16-week old C57Bl6J mice were treated with a dietary antioxidant cocktail, injectable DHLA or a dried plum-enriched diet (DP). Mice were then exposed to 2Gy 137Cs radiation and one day later, marrow cells were collected and the relevant genes analyzed for expression levels. Among the candidate countermeasures tested, DP was most effective in reducing the expression of genes associated with bone loss. Furthermore, analysis of skeletal structure by microcomputed tomography (microCT) revealed that DP also prevents the radiation-induced deterioration in skeletal microarchitecture as indicated by parameters such as percent bone volume (BVTV), trabecular spacing and trabecular number. We also found that DP has similar protective effects on skeletal structure in a follow-up study using 1 Gy of sequential proton and iron, radiation species relevant to spaceflight. When cultured ex vivo under osteogenic conditions, bone marrow-derived cells from DP-fed animals exhibited increased colony numbers compared to control diet-fed animals. These findings suggest that DP exerts pro-osteogenic effects apart from its previously demonstrated anti-resorptive action, which may be one of the mechanisms underlying its radioprotective effect on bone. In conclusion, a diet enriched in certain types of antioxidants may be useful as an intervention for radiation-induced bone loss.

Bone-loss↗

DOE OSTI2016

Structure determination of a multilayer with an island-like overlayer using hard x-ray photoelectron spectroscopy

We use hard X-ray photoelectron spectroscopy (HAXPES) to obtain the surface structure of a multilayer Au/SiO{sub 2}/Si substrate sample with an island-like overlayer. Photoelectron intensities are measured as a function of incident photon energy (PE) and take-off angle (TOA, measured from the sample surface). The Au layer coverage and Au and SiO{sub 2} layer thicknesses are obtained by the PE dependence, and are used for the following TOA analysis. The Au island lateral width in the cross section is obtained by the TOA dependence, including information about surface roughness, in consideration of the island shadowing at small TOAs. In both cases, curve-fitting analysis is conducted. The surface structure, which consists of layer thicknesses, overlayer coverage and island width, is determined nondestructively by a combination of PE and TOA dependent HAXPES measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2011

In Situ and Satellite Measured Temperature Comparability

Following the International Geophysical Year in the late 1950's, small meteorological rockets caught the interest of scientists as a potentially inexpensive method to obtain meteorological information (density, temperature, wind) above balloon-borne radiosonde altitudes. These small rocketsondes have served many important observational roles in terms of studies conducted of atmospheric structure and processes, enabling many new ideas about the atmosphere to emerge. Although no longer manufactured a small residual inventory of meteorological rocketsondes exist for specific research projects. The value of data from meteorological rocketsondes is without question but with their disappearance data from many different satellites are filling the need, some able to resolve high-altitude temperatures quite well. However, the rocketsonde vertical profile is more localized to the launch site whereas satellites move several kilometers per second. The objective of this presentation is to compare in situ temperature data with remotely measured/retrieved temperature data. There have been a number of U.S. conducted missions utilizing the passive falling sphere data that we use to verify the comparability of retrieved temperatures from these satellites. Missions, some as early as 1991, were conducted in polar, equatorial, and mid-latitude locations. An important aspect is that a single satellite profile compared to a falling sphere profile often does not agree while high density satellite measurements when averaged over an area near the rocketsonde data area seems to be in better agreement. Radiosonde temperature data are used in the analysis when appropriate

Schmidlin, F. J.↗

NASA NTRS1988

Qualification of room-temperature-curing epoxy adhesives for spacecraft structural applications

An adhesive-bonding test program is being conducted in order to develop structural adhesives applicable to JPL spacecraft. A noteworthy application for such an adhesive will be JPL's Galileo mission, whose trajectory will involve the circumnavigation of the planet Venus prior to Jupiter rendezvous, and will accordingly require stringent temperature and radiation environment requirements. The baseline adhesive for the test program is the EA 934 room temperature-cure epoxy, which has been widely used as a 'space-qualified' material.

Carpenter, Alain↗