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At least 343 records · Page 19

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DOE OSTI2023

Ab Initio Prediction of Ultra‐Wide Band Gap B x Al 1− x N Materials

Abstract Ultra‐wide bandgap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon and silicon‐carbide‐based devices and can even lead to significant miniaturization of such devices. In the UWBG field, aluminum nitride and boron nitride have attracted great interest; however, the B x Al 1− x N alloys are much less studied. In this work, using first‐principles simulations combining density‐functional theory and the cluster expansion method, the crystal structure of B x Al 1− x N alloys is predicted. Seventeen ground state structures of B x Al 1− x N with formation energies between 0.11 and 0.25 eV atom ‐1 are found. All of these structures are found to be dynamically stable. The B x Al 1− x N structures are found to have predominantly a tetrahedral bonding environment; however, some structures exhibit sp 2 bonds similar to hexagonal BN. This work expands knowledge of the structures, energies, and bonding in B x Al 1− x N which aids their synthesis, the innovation of lateral or vertical devices, and discovery of compatible dielectric and Ohmic contact materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The Nonradiative Properties of Self–Trapped Holes in Ultra–Wide Bandgap Gallium Oxide Film

The photoluminescence (PL) of self-trapped holes (STH) in ultra-wide bandgap β-Ga 2 O 3 is commonly its most dominant light emission and is an inherent property. Thus, gaining knowledge of the crystal dynamics that impact the PL properties is vital to sensor and other technologies. The PL, Raman-phonons, and their interactions are studied at an extreme temperature range of 77–622 K. The PL is studied up to the bandgap value of ≈5 eV. It is found that the high-energy Raman modes provide a major route to the nonradiative process of the PL via STH–phonon interaction with an activation energy of 72 meV. This dynamic is modeled with the configurational coordinate scheme at the strong phonon coupling limit. The exceptionally broad Gaussian PL linewidth manifests this coupling. The weak temperature response of the PL energy peak position indicates that the STH has characteristics of a deep-level defect. This contrasts with the large redshift of ≈220 meV of the optical gap of the film, ascertained from transmission. Unlike the temperature response of the high-energy phonons, the behavior of the low-energy phonons is found to follow the Bose–Einstein population increase, indicating no strong interaction with the STH.

Raman↗

DOE OSTI2020

Hydrogen wide area monitoring of LH2 releases

The characterization of liquid hydrogen (LH2) releases has been identified as an international research priority to expand the safe use of hydrogen as an energy carrier. The elucidation of LH2 release behavior will require the development of dispersion and other models, guided and validated by empirical field measurements such as those afforded by Hydrogen Wide Area Monitoring (HyWAM). HyWAM can be defined as the quantitative spatial and temporal three-dimensional monitoring of planned or unintentional hydrogen releases. With support provided through the FCH JU Prenormative Research for the Safe Use of Liquid Hydrogen (PRESLHY) program, HSE performed a series of LH2 releases to characterize the dispersion and pooling behavior of cold hydrogen releases. The NREL Sensor Laboratory developed a HyWAM system based upon a distributed array of point sensors that is amenable for profiling cold hydrogen plumes. The NREL Sensor Laboratory and HSE formally committed to collaborate on profiling the LH2 releases. This collaboration included the integration of the NREL HyWAM into the HSE LH2 release hardware. This was achieved through a deployment plan jointly developed by the NREL and HSE personnel. Under this plan, the NREL Sensor Laboratory provided multiple HyWAM modules that accommodated 32 sampling points for near-field hydrogen profiling during the HSE PRESLHY LH2 releases. The NREL HyWAM would be utilized throughout the LH2 release study performed under PRESLHY by HSE, including Work Package 3 (WP3—Release and Mixing--Rainout) and subsequent work packages (WP4—Ignition and WP5—Combustion). Under the auspices of the PRESLHY WP6 (Implementation), data and findings from the HSE LH2 Releases are to be made available to stakeholders in the hydrogen community. Comprehensive data analysis and dissemination is ongoing, but the integration of the NREL HyWAM into the HSE LH2 Release Apparatus and its performance as well as some key outcomes of the LH2 releases in WP3 are presented.

08 HYDROGEN↗

DOE OSTI2023

Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

The vast chemical space of emerging semiconductors, like metal halide perovskites, and their varied requirements for semiconductor applications have rendered trial-and-error environmentally unsustainable. Here, in this work, we demonstrate RoboMapper, a materials acceleration platform (MAP), that achieves 10-fold research acceleration by formulating and palletizing semiconductors on a chip, thereby allowing high-throughput (HT) measurements to generate quantitative structure-property relationships (QSPRs) considerably more efficiently and sustainably. We leverage the RoboMapper to construct QSPR maps for the mixed ion FA 1-y Cs y Pb(I 1-x Br x ) 3 halide perovskite in terms of structure, bandgap, and photostability with respect to its composition. We identify wide-bandgap alloys suitable for perovskite-Si hybrid tandem solar cells exhibiting a pure cubic perovskite phase with favorable defect chemistry while achieving superior stability at the target bandgap of ~1.7 eV. RoboMapper’s palletization strategy reduces environmental impacts of data generation in materials research by more than an order of magnitude, paving the way for sustainable data-driven materials research.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Synergy of carbonyl and azo chemistries for wide-temperature-range rechargeable aluminum organic batteries

Rechargeable aluminum organic batteries (RAOBs) are promising for developing cost-effective and sustainable energy storage devices due to the low cost, abundance, and high sustainability of aluminum and organic resources. In this study, we designed and synthesized a redox-active polymer bearing carbonyl and azo groups as a cathode material for RAOBs. The polymeric cathode exhibits a high reversible specific capacity, superior cyclic stability, fast charging capability, and a wide operation temperature range (₋40°C to 100°C). X-ray photoelectron spectroscopy (XPS), pair distribution function (PDF) analysis, and soft X-ray absorption near edge structure (XANES) were employed to gain fundamental insight into the carbonyl and azo chemistries in RAOBs, as well as the cathode electrolyte interphase (CEI) structure. We demonstrated a step-by-step alumination/de-alumination reaction for carbonyl and azo groups in the polymer cathode and unraveled a Al 2 O 3⁻ and AlN-rich CEI, which is critical for the impressive performance of RAOBs.

25 ENERGY STORAGE↗

DOE OSTI2022

Defect engineering in wide-bandgap perovskites for efficient perovskite–silicon tandem solar cells

Wide-bandgap (WBG) mixed-halide perovskites show promise of realizing efficient tandem solar cells but at present suffer from large open-circuit voltage loss and the mechanism is still unclear. Here we show that WBG perovskites with iodide–bromide compositions have an increased concentration of deep traps induced by iodide interstitials, which limits performance of WBG perovskite cells. We employ tribromide ions to suppress the iodide interstitial formation and thus reduce charge recombination in bladed WBG perovskite films of Cs 0.1 FA 0.2 MA 0.7 Pb(I 0.85 Br 0.15 )3. The 1-µm-thick opaque WBG perovskite solar cells have an efficiency of 21.9%, a small open-circuit voltage deficit of 0.40 V and a large fill factor of 83%. The efficiency of the best-performing monolithic perovskite–silicon tandem cell using this perovskite reaches 28.6%. Furthermore, the tribromide addition also suppresses light-induced phase segregation in WBG perovskites and thus enhance device stability. Encapsulated tandem cells maintain 93% of their initial efficiency after operation for 550 h.

14 SOLAR ENERGY↗

DOE OSTI2022

Explaining the lack of power degradation of energy confinement in wide pedestal quiescent H-modes via transport modeling

Wide pedestal quiescent H (WPQH)-mode is an attractive scenario for future burning plasmas as they operate without ELMs. WPQH is characterized by formation of a wider and higher pedestal (than quiescent H-mode), and broadband fluctuations in the pedestal. Unlike conventional H-modes, where the energy confinement time reduces with increasing heating power, the WPQH plasmas reported in this paper do not show power degradation of the energy confinement. As the injected neutral beam power was increased, reduced core (ρ ≤ 0.45) transport calculated by transp, as well as increased core temperatures, pressure gradient and diamagnetic E × B shear rate were observed. The reduction in the heat transport and rapid decrease in the ion temperature gradient scale length suggest the formation of an ion internal transport barrier (ITB) that was accompanied by increased stored energy in the core. Quasilinear turbulent transport modeling using the trapped gyro Landau fluid (tglf) code was used to predict the ITB and its turbulence stability properties. By using profiles and equilibria produced by matching the transp transport fluxes with the tglf transport model within the tgyro transport solver, the energy confinement time captures the experimentally observed insensitivity to the increased PNBI. Linear stability analysis reveals that drift-wave instabilities in the core are stabilized by E × B shear, T i /T e ratio and Shafranov shift; the latter was found to have the strongest effect on the turbulence suppression at the highest heating level.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Characterizing impurity sourcing and transport in the high temperature boundary of DIII-D wide pedestal QH-mode plasmas

Wide Pedestal QH-mode (WPQH) plasmas in the DIII-D tokamak show a sheath limited SOL, where electron density and temperature remain nearly constant along field lines from the midplane to the divertor. Consequently, parallel gradients are weak. The first Langmuir probe measurements in this regime point to a high sheath temperature with target electron temperature T e up to ~150 eV, leading to high carbon self-sputtering. Midplane carbon densities from SOLPS-ITER modeling of these plasmas in a double-null configuration fall far below experimental measurements unless full drifts are activated. In the drift-dependent SOLPS-ITER modeling, anomalous poloidally uniform, radially varying transport is adjusted to match measured radial electron temperature and density profiles in the pedestal and SOL region. The resulting carbon density (C6+) matches measured carbon densities just inside the separatrix. The C2+ density near the outer strike point is also consistent with spectroscopic imaging. With the ion B×∇B drift towards the X-point, carbon in the lower divertors is redistributed from the private flux region to the high field side (HFS) and pushed upstream in the SOL by poloidal E×B drifts. The B × ∇B drift dominates the radial flow of carbon as it moves upstream. Simulations with reversed toroidal field (ion B × ∇B drift away from the X-point) show a radically different behavior, where carbon accumulates on the low field side in lower divertors, and is pushed towards the HFS in the upper divertors, indicating a strong effect of particle drifts on impurity distribution. In double-null configurations which are usually used in WPQH plasmas, these drift effects tend to counterbalance, so that the carbon density and Z eff are reduced at the outer mid-plane only modestly, by around 7% in the modeling. Further predictive modeling indicates that the carbon density can be significantly reduced by an order of magnitude by implementing a single-null shape with reversed toroidal field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

A resource adequacy assessment of correlated wide-area outages in the power grid

As the power grid is undergoing rapid transformations, numerous questions are emerging about its vulnerability to wide-area extreme events (WAEE), which could influence its operations. Relatively few analyses have been conducted to date regarding the impact of correlated outages during WAEEs on the grid’s ability to balance resources with demand. This study addresses this gap by conducting a resource adequacy analysis for a hurricane-inspired WAEE on a 2035 synthetic power grid system for the United States. A sensitivity analysis was also conducted to characterize the relative impact of weather on unserved energy. Our results indicate that although the magnitude and duration of the shortfalls vary depending on weather conditions, persistent shortfalls are observed in some regions. Initial explorations indicate a strong correlation between transmission-constrained regions and regions with persistent shortfalls. Future work could generate empirically-grounded representations for generator outages as well as conduct causal analyses of these shortfalls to improve understanding of drivers as well as possible mitigation strategies. Continued exploration of extreme weather impacts on the grid is important to develop more robust understanding of the reliability and resilience of our power systems, especially as they undergo rapid transformations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Bioapatite in shark centra studied by wide-angle and by small-angle X-ray scattering

Members of subclass Elasmobranchii possess cartilage skeletons; the centra of many species are mineralized with a bioapatite, but virtually nothing is known about the mineral's organization. This study employed high-energy, small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS, i.e. X-ray diffraction) to investigate the bioapatite crystallography within blocks cut from centra of four species (two carcharhiniform families, one lamniform family and 1-ID of the Advanced Photon Source). All species' crystallographic quantities closely matched and indicated a bioapatite closely related to that in bone. The centra's lattice parameters a and c were somewhat smaller and somewhat larger, respectively, than in bone. Nanocrystallite sizes (WAXS peak widths) in shark centra were larger than typical of bone, and little microstrain was observed. Compared with bone, shark centra exhibited SAXS D-period peaks with larger D magnitudes, and D-period arcs with narrower azimuthal widths. The shark mineral phase, therefore, is closely related to that in bone but does possess real differences which probably affect mechanical property and which are worth further study.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials

Grazing-incidence wide-angle X-ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist to estimate the uncertainties of these measurements. Here, a simulation package is introduced called GIWAXS-SIIRkit , where SIIR stands for scattering intensity, indexing and refraction. Furthermore, the package contains several tools that are freely available for download and can be executed in MATLAB. The package includes three functionalities: estimation of the relative scattering intensity and the corresponding uncertainty based on experimental setup and sample dimensions; extraction and indexing of peak positions to approximate the crystal structure of organic materials starting from calibrated GIWAXS patterns; and analysis of the effects of refraction on peak positions. Additionally, each tool is based on a graphical user interface and designed to have a short learning curve. A user guide is provided with detailed usage instruction, tips for adding functionality and customization, and exemplary files.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Resource Management for Processing Wide Area Data Streams on Supercomputers

Modern scientific instruments generate enormous amount of data. Typically, the data collected from the instruments are stored in one or more files that are then moved to a distant supercomputer for processing. The final results are sent back to the user. In order to make effective use of the time on expensive instruments, experimenters want to process the data as they are generated. They want to stream the data from instruments' memory directly to a supercomputer's memory for analysis. Since the compute nodes in a supercomputer are not connected directly to the wide area network, the data streams need to be passed through intermediate gateway nodes. As opposed to the best effort file transfers, data streaming applications require resources at a specific time for a specific period. In this paper, we present a system model for enabling data streaming through gateway nodes and an algorithm to efficiently allocate gateway node resources along with compute nodes. We evaluate the algorithm using real-world traces on the Chameleon Cloud. The results show that our system can schedule compute and gateway resources efficiently for streaming analysis.

data streaming↗

DOE OSTI2020

Graphite-Embedded High-Performance Insulated Metal Substrate for Wide-Bandgap Power Modules

Emerging wide-bandgap (WBG) semiconductor devices such as silicon carbide (SiC) metal–oxide semiconductor field-effect transistors (MOSFETs) and gallium nitride high-electron-mobility transistors can handle high power in reduced semiconductor areas better than conventional Si-based devices owing to superior material properties. With increased power loss density in a WBG-based converter and reduced die size in power modules, thermal management of power devices must be optimized for high performance. Here, we present a graphite-embedded insulated metal substrate (thermally-annealed-pyrolytic-graphite-embedded insulated metal substrate—IMSwTPG) designed for WBG power modules. Theoretical thermal performance analysis of graphite-embedded metal cores is presented, with design details for IMSwTPG with embedded graphite to replace a direct-bonded copper (DBC) substrate. The proposed IMSwTPG is compared with an aluminum nitride-based DBC substrate using finite-element thermal analysis for steady-state and transient thermal performance. The solutions’ thermal performances are compared under different coolant temperature and thermal loading conditions, and the proposed substrate's electrical performance is validated with static and dynamic characterization. Using graphite-embedded substrates, junction-to-case thermal resistance of SiC MOSFETs can be reduced up to 17%, and device current density can be increased by 10%, regardless of the thermal management strategy used to cool the substrate. Reduced transient thermal impedance of up to 40% of dies owing to increased heat capacity is validated in transient thermal simulations and experiments. The half-bridge power module's electrical performance is evaluated for on -state resistance, switching performance, and switching loss at three junction temperature conditions. The proposed substrate solution has minimal impact on conduction and switching performance of SiC MOSFETs.

42 ENGINEERING↗

DOE OSTI2020

High-Bandwidth Low-Inductance Current Shunt for Wide-Bandgap Devices Dynamic Characterization

High bandwidth sensors are required to measure the wide-bandgap devices' transient behavior because of their fast switching speed. In addition to high bandwidth, the current sensor must introduce little extra parasitic inductance to the switching power loop. The analysis of conventional shunt resistors shows the key to high bandwidth is the coaxial structure and its parasitic inductance is proportional to its transient heat energy rating. Additionally, by combining the structure of coaxial shunt resistor and alumina substrate surface mount thin film resistors, a novel surface mount coaxial shunt resistor is introduced. Experimental measurement verifies its capability of achieving very high bandwidth while introducing very low parasitic inductance. The design can achieve up to 2.23-GHz measurement bandwidth while keeping its parasitic inductance as low as 0.12 nH. Application in gallium nitride heterojunction-field-effect-transistors double pulse test shows it can faithfully capture the transient current waveform while introducing little interference to the switching behavior.

42 ENGINEERING↗

DOE OSTI2023

Genome‐wide association and genomic prediction for yield and component traits of Miscanthus sacchariflorus

Abstract Accelerating biomass improvement is a major goal of Miscanthus breeding. The development and implementation of genomic‐enabled breeding tools, like marker‐assisted selection (MAS) and genomic selection, has the potential to improve the efficiency of Miscanthus breeding. The present study conducted genome‐wide association (GWA) and genomic prediction of biomass yield and 14 yield‐components traits in Miscanthus sacchariflorus . We evaluated a diversity panel with 590 accessions of M. sacchariflorus grown across 4 years in one subtropical and three temperate locations and genotyped with 268,109 single‐nucleotide polymorphisms (SNPs). The GWA study identified a total of 835 significant SNPs and 674 candidate genes across all traits and locations. Of the significant SNPs identified, 280 were localized in mapped quantitative trait loci intervals and proximal to SNPs identified for similar traits in previously reported Miscanthus studies, providing additional support for the importance of these genomic regions for biomass yield. Our study gave insights into the genetic basis for yield‐component traits in M. sacchariflorus that may facilitate marker‐assisted breeding for biomass yield. Genomic prediction accuracy for the yield‐related traits ranged from 0.15 to 0.52 across all locations and genetic groups. Prediction accuracies within the six genetic groupings of M. sacchariflorus were limited due to low sample sizes. Nevertheless, the Korea/NE China/Russia ( N = 237) genetic group had the highest prediction accuracy of all genetic groups (ranging 0.26–0.71), suggesting that with adequate sample sizes, there is strong potential for genomic selection within the genetic groupings of M. sacchariflorus . This study indicated that MAS and genomic prediction will likely be beneficial for conducting population‐improvement of M. sacchariflorus .

09 BIOMASS FUELS↗

DOE OSTI2024

Genome‐wide association identifies a BAHD acyltransferase activity that assembles an ester of glucuronosylglycerol and phenylacetic acid

SUMMARY Genome‐wide association studies (GWAS) are an effective approach to identify new specialized metabolites and the genes involved in their biosynthesis and regulation. In this study, GWAS of Arabidopsis thaliana soluble leaf and stem metabolites identified alleles of an uncharacterized BAHD‐family acyltransferase (AT5G57840) associated with natural variation in three structurally related metabolites. These metabolites were esters of glucuronosylglycerol, with one metabolite containing phenylacetic acid as the acyl component of the ester. Knockout and overexpression of AT5G57840 in Arabidopsis and heterologous overexpression in Nicotiana benthamiana and Escherichia coli demonstrated that it is capable of utilizing phenylacetyl‐CoA as an acyl donor and glucuronosylglycerol as an acyl acceptor. We, thus, named the protein Glucuronosylglycerol Ester Synthase (GGES). Additionally, phenylacetyl glucuronosylglycerol increased in Arabidopsis CYP79A2 mutants that overproduce phenylacetic acid and was lost in knockout mutants of UDP‐sulfoquinovosyl: diacylglycerol sulfoquinovosyl transferase, an enzyme required for glucuronosylglycerol biosynthesis and associated with glycerolipid metabolism under phosphate‐starvation stress. GGES is a member of a well‐supported clade of BAHD family acyltransferases that arose by duplication and neofunctionalized during the evolution of the Brassicales within a larger clade that includes HCT as well as enzymes that synthesize other plant‐specialized metabolites. Together, this work extends our understanding of the catalytic diversity of BAHD acyltransferases and uncovers a pathway that involves contributions from both phenylalanine and lipid metabolism.

09 BIOMASS FUELS↗

DOE OSTI2020

Device-Level Multidimensional Thermal Dynamics With Implications for Current and Future Wide Bandgap Electronics

Researchers have been extensively studying wide-bandgap (WBG) semiconductor materials such as gallium nitride (GaN) with an aim to accomplish an improvement in size, weight, and power of power electronics beyond current devices based on silicon (Si). However, the increased operating power densities and reduced areal footprints of WBG device technologies result in significant levels of self-heating that can ultimately restrict device operation through performance degradation, reliability issues, and failure. Typically, self-heating in WBG devices is studied using a single measurement technique while operating the device under steady-state direct current measurement conditions. However, for switching applications, this steady-state thermal characterization may lose significance since the high power dissipation occurs during fast transient switching events. Therefore, it can be useful to probe the WBG devices under transient measurement conditions in order to better understand the thermal dynamics of these systems in practical applications. In this work, the transient thermal dynamics of an AlGaN/GaN high electron mobility transistor (HEMT) were studied using thermoreflectance thermal imaging and Raman thermometry. Also, the proper use of iterative pulsed measurement schemes such as thermoreflectance thermal imaging to determine the steady-state operating temperature of devices is discussed. These studies are followed with subsequent transient thermal characterization to accurately probe the self-heating from steady-state down to submicrosecond pulse conditions using both thermoreflectance thermal imaging and Raman thermometry with temporal resolutions down to 15 ns.

42 ENGINEERING↗

DOE OSTI2022

Compositional texture engineering for highly stable wide-bandgap perovskite solar cells

The development of highly stable and efficient wide-bandgap (WBG) perovskite solar cells (PSCs) based on bromine-iodine (Br–I) mixed-halide perovskite (with Br greater than 20%) is critical to create tandem solar cells. However, issues with Br–I phase segregation under solar cell operational conditions (such as light and heat) limit the device voltage and operational stability. This challenge is often exacerbated by the ready defect formation associated with the rapid crystallization of Br-rich perovskite chemistry with antisolvent processes. We combined the rapid Br crystallization with a gentle gas-quench method to prepare highly textured columnar 1.75–electron volt Br–I mixed WBG perovskite films with reduced defect density. Here, with this approach, we obtained 1.75–electron volt WBG PSCs with greater than 20% power conversion efficiency, approximately 1.33-volt open-circuit voltage (V oc ), and excellent operational stability (less than 5% degradation over 1100 hours of operation under 1.2 sun at 65°C). When further integrated with 1.25–electron volt narrow-bandgap PSC, we obtained a 27.1% efficient, all-perovskite, two-terminal tandem device with a high V oc of 2.2 volts.

14 SOLAR ENERGY↗