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At least 1,765 records · Page 98

Low Temperature Ohmic Contact Formation of Ni2Si on N-type 4H-SiC and 6H-SiC

Nickel Silicide (Ni2Si) is investigated as possible ohmic contact to heavily nitrogen-doped N-type 4H-SiC and 6H-SiC. Nickel Silicide was deposited via electron gun with various thicknesses on both Si and C faces of the SiC substrates. The Ni2Si contacts were formed at room temperature as well as at elevated temperatures (400 to 1000 K). Contact resistivities and I-V characteristics were measured at temperatures between 100 and 700 C. To investigate the electric properties, I-V characteristics were studied and the Transmission Line Method (TLM) was used to determine the specific contact resistance for the samples at each annealing temperature. Both Rutherford Backscattering Spectroscopy (RBS) and Auger Electron Spectroscopy (AES) were used for depth profiling of the Ni2Si, Si, and C. X-ray Photoemission Spectroscopy (XPS) was used to study the chemical structure of the Ni2Si/SiC interface.

Elsamadicy, A. M.↗

Automated Weld Characterization Using the Thermoelectric Method

The effective assessment of the integrity of welds is a complicated NDE problem that continues to be a challenge. To be able to completely characterize a weld, detailed knowledge of its tensile strength, ductility, hardness, microstructure, macrostructure, and chemical composition is needed. NDE techniques which can provide information on any of these features are extremely important. In this paper, we examine a seldom used approach based on the thermoelectric (TE) effect for characterizing welds and their associated heat affected zone (HAZ). The thermoelectric method monitors the thermoelectric power which is sensitive to small changes in the kinetics of the conduction electrons near the Fermi surface that can be caused by changes in the local microstructure. The technique has been applied to metal sorting, quality testing, flaw detection, thickness gauging of layers, and microscopic structural analysis. To demonstrate the effectiveness of the technique for characterizing welds, a series of tungsten-inert-gas welded Inconel-718 samples were scanned with a computer controlled TE probe. The samples were then analyzed using a scanning electron microscope and Rockwell hardness tests to characterize the weld and the associated HAZ. We then correlated the results with the TE measurements to provide quantitative information on the size of the HAZ and the degree of hardness of the material in the weld region. This provides potentially valuable information on the strength and fatigue life of the weld. We begin the paper by providing a brief review of the TE technique and then highlight some of the factors that can effect the measurements. Next, we provide an overview of the experimental procedure and discuss the results. Finally, we summarize our findings and consider areas for future research.

Fulton, J. P.↗

Electronics Shielding and Reliability Design Tools

It is well known that electronics placement in large-scale human-rated systems provides opportunity to optimize electronics shielding through materials choice and geometric arrangement. For example, several hundred single event upsets (SEUs) occur within the Shuttle avionic computers during a typical mission. An order of magnitude larger SEU rate would occur without careful placement in the Shuttle design. These results used basic physics models (linear energy transfer (LET), track structure, Auger recombination) combined with limited SEU cross section measurements allowing accurate evaluation of target fragment contributions to Shuttle avionics memory upsets. Electronics shielding design on human-rated systems provides opportunity to minimize radiation impact on critical and non-critical electronic systems. Implementation of shielding design tools requires adequate methods for evaluation of design layouts, guiding qualification testing, and an adequate follow-up on final design evaluation including results from a systems/device testing program tailored to meet design requirements.

Wilson, John W.↗

Complementary Barrier Infrared Detector (CBIRD) Contact Methods

The performance of the CBIRD detector is enhanced by using new device contacting methods that have been developed. The detector structure features a narrow gap adsorber sandwiched between a pair of complementary, unipolar barriers that are, in turn, surrounded by contact layers. In this innovation, the contact adjacent to the hole barrier is doped n-type, while the contact adjacent to the electron barrier is doped p-type. The contact layers can have wider bandgaps than the adsorber layer, so long as good electrical contacts are made to them. If good electrical contacts are made to either (or both) of the barriers, then one could contact the barrier(s) directly, obviating the need for additional contact layers. Both the left and right contacts can be doped either n-type or ptype. Having an n-type contact layer next to the electron barrier creates a second p-n junction (the first being the one between the hole barrier and the adsorber) over which applied bias could drop. This reduces the voltage drop over the adsorber, thereby reducing dark current generation in the adsorber region.

Ting, David Z.↗

Resilient Distributed Frequency Regulation of Renewable Generators under Communication Interruptions

Modern power systems (MPSs) face significant challenges due to the high penetration of renewable energy sources (RESs) and new types of loads such as electric vehicles (EVs). Traditional load frequency control (LFC) methods struggle with the intermittent, stochastic nature of RESs, the near-zero inertia of power-electronics-based generators, and the mobility of controllable loads and battery systems. This paper introduces a novel resilient distributed frequency regulation method to address these issues. The proposed method employs a state space model to represent the dynamic behavior of participating power sources while accounting for stochastic switching processes to model structural and parameter variations caused by disruptions such as generator connection/disconnection, communication interruptions, and physical faults. By integrating these dynamic and stochastic components, the method treats power grids as a comprehensive stochastic hybrid system. Our method enhances conventional frequency control by incorporating local stability control, neighborhood control decoupling, and coordination feedback. Theoretical analyses establish the stability, convergence, and resilience of the proposed method, and its effectiveness is validated through case studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Atomic-scale electronic inhomogeneity in single-layer iron chalcogenide alloys revealed by machine learning of STM/S data

Chemical pressure from the isovalent substitution of Se by a larger Te atom in the epitaxial film of iron chalcogenide FeSe can effectively tune its superconducting, topological, and magnetic properties. However, such substitution during epitaxial growth inherently leads to defects and structural inhomogeneity, making the determination of alloy composition and atomic sites for the substitutional Te atoms challenging. Here, we utilize machine learning to distinguish between Se and Te atoms in scanning tunneling microscopy images of single-layer FeSe1−xTex on SrTiO3(001) substrates. Defect locations are first identified by analyzing spatial-dependent dI/dV tunneling spectra using the K-means clustering method. After excluding the defect regions, the remaining dI/dV spectra are further analyzed using the singular value decomposition method to determine the Se/Te ratio. Our findings demonstrate an effective and reliable approach for determining alloy composition and atomic-scale electronic inhomogeneity in superconducting single-layer iron chalcogenide films.

Materials Science↗

Materials Challenges and Opportunities for Energy Generation, Conversion, Delivery, and Storage (Applied Energy Tri-Laboratory Consortium Workshop Report)

This report documents the outcomes of the Tri-Laboratory Materials Workshop that was held July 31 and August 1, 2019 to begin addressing the needs, opportunities, and challenges associated with the development, fabrication, and testing of the needed materials and components for integrated hybrid energy systems (i.e., incorporating nuclear, fossil, and renewables for electric and thermal applications). This was accomplished by assembling the research program leads and principal investigators at Idaho National Laboratory (INL), National Energy Technology Laboratory (NETL), and National Renewable Energy Laboratory (NREL), who support the research and development of new technology and system integration. The team then identified and prioritized key materials development needs. This effort was intended to enhance communications and synergy among the Tri-Lab partners. Advanced functional and structural materials are central to transformative energy technologies for energy generation, conversion, delivery, and storage. With that in mind, the workshop focused on identifying and assessing the foundational materials research needs at both the basic and applied levels. Materials challenges include the ability to withstand harsh environments, such as high temperatures and pressures, corrosion, oxidation, or irradiation while maintaining flexible mission profiles and long service lifespans. Advanced energy system material challenges and needs range from materials for the capture, upgrading/concentration, storage, and delivery of low-grade heat to materials for high temperature environments that involve liquid metals, molten salt, and very high temperature gas heat delivery and storage systems. Material improvements are needed for hybrid energy systems due to accelerated corrosion and stress-fatigue failure of materials and equipment, which results from increased frequency and amplitude of thermal, mechanical, and electrical cycling of systems components. Multifunctional materials are needed for high temperature solid-oxide fuel cells, advanced electrochemical reactors, and in-process separation. Relative to materials manufacturing, application of advanced additive and subtractive methods need to be understood to develop both thin-layer homogenous materials and materials of graded composition. Materials modeling and machine learning will be critical to accelerate the design and production of power electronics, and nuclear reactor materials and fuel, as well as to gain an understanding of beneficial materials phenomena or deleterious microstructure evolution. There is also a need for standardized models, computational structures, data reporting protocols and modeling tools across the three laboratories. This would allow consistent results, analysis, and data sharing. Combining computational capabilities between the three laboratories (e.g., hardware, software) would greatly increase computational capabilities and throughput. The workshop identified the need for laboratories to anticipate and address problems that will occur during scale-up. Laboratory work must connect with industry to ensure that research focuses on processes that are scalable and marketable. Industry input and perspective are essential to guide laboratory research to meet these requirements and deploy new technology in industrial demonstrations. Another aspect of scale-up is the integration of multiple systems since new challenges often arise at the subsystem interfaces. Establishing a scale-up manufacturing demonstration/pilot plant, potentially as an industrial user facility, would be beneficial to the laboratories and industry. That modular scale-up manufacturing demonstration/pilot plant would allow researchers to find and resolve interface problems that cannot be identified by focusing only on individual parts. Communication exchanges among the organizers, attendees, and workshop survey responses indicate that the workshop was successful in achieving its goal to identify key technology gaps and research needs. Strong positive feedback was received on the sharing of ideas, capabilities, talent, and passion to move forward on the materials-related action items.

36 MATERIALS SCIENCE↗

Optimal band structure for thermoelectrics with realistic scattering and bands

Abstract Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more rigorous scattering treatments to more realistic model band structures—upward-parabolic bands that inflect to an inverted-parabolic behavior—including cases of multiple bands. In contrast to common descriptors (e.g., quality factor and complexity factor), the degree to which multiple pockets improve thermoelectric performance is bounded by interband scattering and the relative shapes of the bands. We establish that extremely anisotropic “flat-and-dispersive” bands, although best-performing in theory, may not represent a promising design strategy in practice. Critically, we determine optimum bandwidth, dependent on temperature and lattice thermal conductivity, from perfect transport cutoffs that can in theory significantly boost z T beyond the values attainable through intrinsic band structures alone. Our analysis should be widely useful as the thermoelectric research community eyes z T > 3.

97 MATHEMATICS AND COMPUTING↗

Crystal Structure of an Anisotropic Pyrope Garnet That Contains Two Cubic Phases

The crystal structure of two different samples of pyrope garnet, ideally Mg 3 Al 2 Si 3 O 12 , from South Africa was refined using the Rietveld method, space group Ia3¯d, and monochromatic synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. Sample 1 from Wesselton Mine is a single cubic phase and is optically isotropic. Electron-probe microanalysis (EPMA) provided an average composition {Mg 2.30 Fe 2+ 0.26 Ca 0.42 Mn 2+ 0.02 } Σ3 [Al 1.53 Fe 3+ 0.06 Cr 3+ 0.40 Ti 4+ 0.01 Fe 2+ 0.01 ] Σ2 Si 3 O 12 , which contains a significant amount of Cr cations. The unit-cell parameter (Å) and bond distances (Å) are a = 11.56197(1) Å, average = 2.2985, Al-O = 1.9101(4), and Si-O = 1.6343(3) Å. Sample 2 from De Beers Diamond Mine has an average composition {Mg 2.33 Fe 2+ 0.33 Ca 0.33 Mn 2+ 0.01 } Σ3 [Al 1.73 Fe 3+ 0.12 Cr 3+ 0.06 Ti 4+ 0.05 Fe 2+ 0.05 ] Σ2 Si 3 O 12 and is a fine-scale intergrowth of two cubic phases. The weight percentage, unit-cell parameter (Å), and bond distances (Å) for phase 2a are 62.2(1)%, a = 11.56185(1) Å, average = 2.3006, Al-O = 1.9080(4), Si-O = 1.6334(4) Å. The corresponding values for phase 2b are 37.8(1)%, a = 11.53896(1) Å, average = 2.2954, Al-O = 1.9020(6), Si-O = 1.6334(6) Å. The two cubic phases in sample 2 cause the crystal to be optically anisotropic because of strain induce birefringence. The unit-cell parameter and bond distances for sample 1 are similar to those in phase 2a.

36 MATERIALS SCIENCE↗

System and method for scalable optical interconnect for quantum computing

The present disclosure relates to an interconnect system for interfacing an electronic subsystem to a qubit package, wherein the qubit package has a plurality of independent qubits. The system makes use of an optical fiber cable having a plurality of optical fibers, which is interfaced to the electronic subsystem. A 3D optical structure is used which has a plurality of internal waveguides, and which is configured to interface the optical fiber cable to the qubit package. The 3D optical structure further has at least one subsystem for using the plurality of waveguides to receive signals of a first type from at least one of the qubits package or the optical fiber cable, to convert the signals from the first type to a second type, and to transmit the signals in the second type to the other one of the fiber optic cable or the qubit package.

Patra, Susant K.↗

FiXR : a framework to reconstruct fiber cross-sections from X-ray fiber diffraction experiments

Ab initio reconstruction methods have revolutionized the capabilities of small-angle X-ray scattering (SAXS), allowing the data-driven discovery of previously unknown molecular conformations, exploiting optimization heuristics and assumptions behind the composition of globular molecules. While these methods have been successful for the analysis of small particles, their impact on fibrillar assemblies has been more limited. The micrometre-range size of these assemblies and the complex interaction of their periodicities in their scattering profiles indicate that the discovery of fibril structures from SAXS measurements requires novel approaches beyond extending existing tools for molecular discovery. In this work, it is proposed to use SAXS measurements, together with diffraction theory, to infer the electron distribution of the average cross-section of a fiber. This cross-section is modeled as a discrete electron density with continuous support, allowing representations beyond binary distributions. Additional constraints, such as non-negativity or smoothness/connectedness, can also be added to the framework. The proposed approach is tested using simulated SAXS data from amyloid β fibril models and using measured data of Tobacco mosaic virus from SAXS experiments, recovering the geometry and density of the cross-sections in all cases. The approach is further tested by analyzing SAXS data from different amyloid β fibril assemblies, with results that are in agreement with previously proposed models from cryo-EM measurements. The limitations of the proposed method, together with an analysis of the robustness of the method and the combination with different experimental sources, are also discussed.

Biochemistry & Molecular Biology↗

Starting-point-independent quantum Monte Carlo calculations of iron oxide

Quantum Monte Carlo (QMC) methods are useful for studies of strongly correlated materials because they are many body in nature and use the physical Hamiltonian. Typical calculations assume as a starting point a wave function constructed from single-particle orbitals obtained from one-body methods, e.g., density functional theory. However, mean-field-derived wave functions can sometimes lead to systematic QMC biases if the mean-field result poorly describes the true ground state. In this study, we examine the accuracy and flexibility of QMC trial wave functions using variational and fixed-node diffusion QMC estimates of the total spin density and lattice distortion of antiferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. We found that for relatively simple wave functions the predicted lattice distortion was controlled by the choice of single-particle orbitals used to construct the wave function, rather than by subsequent wave function optimization techniques within QMC. By optimizing the orbitals with QMC, we then demonstrate starting-point independence of the trial wave function with respect to the method by which the orbitals were constructed by demonstrating convergence of the energy, spin density, and predicted lattice distortion for two qualitatively different sets of orbitals. The results suggest that orbital optimization is a promising method for accurate many-body calculations of strongly correlated condensed phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mosaic Cu I −Cu II −In III 2D Perovskites: Pressure‐Dependence of the Intervalence Charge Transfer and a Mechanochemical Alloying Method

Abstract The perovskite (BA) 4 [Cu II (Cu I In III ) 0.5 ]Cl 8 ( 1 BA ; BA + =butylammonium) allows us to study the high‐pressure structural, optical, and transport properties of a mixed‐valence 2D perovskite. Compressing 1 BA reduces the onset energy of Cu I/II intervalence charge transfer from 1.2 eV at ambient pressure to 0.2 eV at 21 GPa. The electronic conductivity of 1 BA increases by 4 orders of magnitude upon compression to 20 GPa, when the activation energy for conduction decreases to 0.16 eV. In contrast, Cu II perovskites achieve similar conductivity at ≈50 GPa. The solution‐state synthesis of these perovskites is complicated, with more undesirable side products likely from the precursor mixtures containing three different metal ions. To circumvent this problem, we demonstrate an efficient mechanochemical synthesis to expand this family of halide perovskites with complex composition by simply pulverizing together powders of 2D Cu II single perovskites and Cu I In III double perovskites.

Li, Jiayi↗

A theoretical kinetic study of ĊH 3 + ṄH 2 : From electronic structure to NH 3 /CH 4 combustion modelling implications

Carbon–nitrogen interaction reactions play an important role in governing the reactivity of ammonia blended fuels. However, there remains uncertainties regarding their detailed reaction pathways and rate constants, hampering the development of high-fidelity chemical kinetic models. In this study, the kinetics of ĊH 3 + ṄH 2 , a key C–N interaction reaction in ammonia/methane blend combustion have been investigated. The potential energy surface has been explored using the high-level ANL0F method, yielding highly accurate stationary point energies that agree with ATcT values within 0.1 kcal mol –1 . Variable reaction coordinate transition state theory is used to treat the barrierless association and decomposition reaction channels, based on directly sampled radical-radical interaction energies at the CASPT2-F12(2e,2o)/cc-pVTZ-F12 level of theory. The minimum transitional mode numbers of states obtained are then coupled with the RRKM/master equation to calculate temperature- and pressure-dependent rate constants. Our a priori calculations capture available experimental measurements from the literature very well. The calculated rate constants have been incorporated into an NH 3 /CH 4 chemical kinetic model currently under development at the University of Galway. The effect of the updated kinetic data for ĊH 3 + ṄH 2 on model predicted NH 3 /CH 4 fuel reactivity is elucidated.

ab initio↗

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↗

Raman Laser-Induced Structural Modification in CVD-Grown Monolayer MoS 2 for Multi-Purposed Nanofabrication

Molybdenum disulfide (MoS 2 ) has been extensively explored to be utilized as an electronic material in a variety of device applications. In particular, the tunability of MoS 2 enhances its electrical properties making it an intriguing candidate for field-effect transistors (FETs), while also extending beyond electrical properties to structural phase engineering. Laser-induced modifications, particularly with Raman lasers, offer a straightforward method to modulate materials via thermal processes with precise patterning control and energy-level flexibility. However, most studies on the modification of MoS 2 have focused on multilayered structures or have been conducted under low-power laser conditions, leaving the feasibility of structural modifications in monolayer MoS 2 elusive. In this study, we fundamentally elucidated the effects of high-power Raman laser irradiation on the surface of chemical vapor deposition (CVD)-grown monolayer MoS 2 under ambient conditions and uncovered the underlying mechanisms of laser-induced modifications by applying intense photon energy with highly interactive reactions. Our results revealed both etching and deposition phenomena in two discernible regions, and it can be demonstrated by intensity regimes based on the spatial distribution of laser irradiance within the laser-irradiated spot. Furthermore, phase transition was found to be inhibited due to the promoted oxidation and the deposition of hydrogenated amorphous carbon (a-C:H), and p-type doping was observed, likely occurring in the region beneath the a-C:H deposition as substitutional doping on the 2H phase of MoS 2 . To compare the thermal effects, MoS 2 modifications were further analyzed using simplified heat transfer estimations. In conclusion, these findings deepen our understanding of how Raman laser irradiation modifies MoS 2 under ambient conditions, providing guidelines for optimizing its modification processes.

36 MATERIALS SCIENCE↗

Discovery of a Wurtzite-like Cu 2 FeSnSe 4 Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe 2 Materials

I 2 -II-IV-VI 4 and I-III-VI 2 semiconductor nanocrystals have found applications in photovoltaics and other optoelectronic technologies because of their low toxicity and efficient light absorption into the near-infrared. Herein, we report the discovery of a metastable wurtzite-like polymorph of Cu 2 FeSnSe 4 , a member of the I 2 -II-IV-VI 4 family of semi-conductors containing only Earth-abundant metals. Density functional theory calculations on this metastable poly-morph of Cu 2 FeSnSe 4 indicate that it may be a superior semiconductor for solar energy and optoelectronics applications compared to the thermodynamically preferred stannite polymorph, since the former displays a sharper dispersion of energy levels near the conduction band minimum that can enhance electron mobility and suppress hot electron cooling. The experimental optical band gap was measured by the inverse logarithmic derivative method to be direct, in agreement with theory, and in the range of 1.48-1.59 eV. Mechanistic studies reveal that this metastable phase de-rives from intermediate Cu 3 Se 2 nanocrystals that serve as a structural template for the final hexagonal wurtzite-like product. We compare the chemistry of wurtzite-like Cu 2 FeSnSe 4 to the related CuFeSe 2 material system. Our experimental and computational comparisons between Cu 2 FeSnSe 4 and CuFeSe 2 help explain both the crystal chemistry of CuFeSe 2 that prevents it from forming wurtzite-like polymorphs and the essential role of Sn in stabilizing the metastable structure of Cu 2 FeSnSe 4 . Furthermore, this work provides insight into the importance of elemental composition when designing syntheses for metastable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Liquid crystalline behavior and photoluminescence of lanthanide decanoate nanoparticles synthesized by microwave radiation

Luminescent lanthanide decanoate nanoparticles (LnC 10 NPs; Ln = Pr, Nd, Sm, Eu, Gd, Er) with spherical morphology (<100 nm) have been synthesized via a facile microwave (MWV) method using Ln(NO 3 ) 3 ·xH 2 O, ethanol/water, and decanoic acid. These hybrid nanomaterials adopt a lamellar structure consisting of inorganic Ln 3+ layers separated by a decanoate anion bilayer and exhibit liquid crystalline (LC) phases during melting. The particle size, crystalline structure, and LC behavior were characterized using transmission electron microscopy (TEM), differential scanning calorimetry (DSC), and powder X-ray diffraction (ambient and heated). Thermal analysis indicated the formation of Smectic A LC phases by LnC 10 nanoparticles, with the smaller lanthanides (Ln = Sm, Gd, Er) displaying additional solid intermediate and Smectic C phases. The formation of LC phases by the smaller Ln 3+ suggests that these nanoscale materials have vastly different thermal properties than their bulk counterparts, which do not exhibit LC behavior. In this work, photoluminescence spectroscopy revealed the LnC 10 NPs to be highly optically active, producing strong visible emissions that corresponded to expected electronic transitions by the various Ln 3+ ions. Under long-wave UV irradiation (λ = 365 nm), bright visible luminescence was observed for colloidal suspensions of Nd, Sm, Eu, Gd, and ErC 10 NPs. To the best of the authors’ knowledge, this is the first reported synthesis of nanoscale metal alkanoates, the first report of liquid crystalline behavior by any decanoate of lanthanides smaller than Nd, and the first observation of strong visible luminescence by non-vitrified lanthanide alkanoates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗