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At least 649 records · Page 36

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗

Synthetic Pathways to gamma-Graphyne and Related Allotropes of Carbon

Graphynes, two-dimensional carbon lattices combining sp 1 and sp 2 hybridized atoms, were predicted theoretically more than three decades ago, but few structures have been realized to date. These carbons are believed to possess remarkable mechanical and electronic properties, including high charge carrier mobilities comparable to those in graphene (10 4 to 10 5 cm 2 V -1 s -1 ). Unlike graphene, certain graphynes are predicted to be intrinsic semiconductors. Among these intriguing structures, γ-graphyne stands out as the structurally simplest and most symmetric sp 1 /sp 2 lattice. γ-Graphyne was first theorized in 1987. In contrast with graphene, γ-graphyne will be a semiconductor with a small band gap suitable for fabrication of electronic devices. This solves one of the fundamental problems of carbon-based electronics, the necessity for inducing a band gap in graphene. γ-Graphyne has the potential to form the basis for the next generation of carbon-based electronics operating at speeds unattainable by traditional silicon chips. Unlike silicon, γ-graphyne is a direct band gap semiconductor, and it will feature exceptional strength comparable to that of other 2D carbon allotropes. Such combination of properties may enable a new generation of highly efficient, ultra-light and flexible solar cells. Despite being a potentially “magical” material, γ-graphyne remained synthetically elusive for over three decades. The primary goals of this project were: (1) Synthesis of bulk γ-graphyne phases through solution-phase 2D polymerizations; (2) Experimental exploration of the physical and chemical properties of γ-graphyne; and (3) Mechanistic and theoretical studies of the novel chemical transformations developed in Goal 1. Common pyrolytic and vapor-deposition methodologies used for the synthesis of graphitic allotropes are unsuitable for graphyne and other sp 1 -contaning structures, as acetylenes readily convert to graphene and amorphous carbon at high temperatures. In contrast, this proposal is based on solution-based 2D polymerization. The major advantages of this approach over the traditional high temperature techniques are the potential to adjust the structure of the material with atomic precision, and the possibility of using structurally complex and relatively fragile repeat units. The outcomes of this research can revolutionize carbon nanotechnology, expanding the field’s structural toolbox beyond primarily graphitic and benzenoid structures. Understanding the chemistry of sp 1 carbon allotropes can lead to entirely new classes of structures with unique properties, including graphyne ribbons, nanotubes, quantum dots, and heterostructures with other 2D materials. Furthermore, the development of reliable and robust synthetic pathways towards periodic covalent molecular sheets with atomically precise structures shall have a profound impact on chemistry and materials science.

2D polymerization↗

Variable stream control engine for advanced supersonic aircraft design update

The updating of the engine concept for a second-generation supersonic transport, the variable stream control engine (VSCE), in terms of mechanical design definition and estimated performance is discussed. The design definition reflects technology advancements that improve system efficiency, durability and environments were established. The components unique to the VSCE concept, a high performance duct burner and a low noise coannular nozzle, and the high temperature components are identified as critical technologies. Technology advances for the high temperature components (main combustor and turbines) are also discussed. To address the requirements in this area, the technical approach for undertaking a high temperature validation program is defined. The multi-phased effort would include assorted rig and laboratory tests, then culminate with the demonstration of a flight-type main combustor and single-stage high pressure turbine at operating conditions envisioned for a VSCE.

Hunt, R. B.↗

Analytical Study of the relationship Between an Absorber Cavity and Solar Fresnel Concentrator

This paper presents an analytical study of the relationship between an engine absorber cavity and a solar concentrator in a solar thermal propulsion system. The engine is a thermal storage engine, and the concentrator consists of a primary thin-film fresnel concentrator and a secondary Compound Parabolic Concentrator. Two thermal models of the engine are developed, a blackbody cavity model and a 2D numerical model. Results of the two models are compared, with attention to the limitations of the blackbody model 'Me fresnel concentrator model is based on a Circle of Least Confusion approach. The results of the thermal and optical models are combined to create a combined model with absorber temperature predictions. This combined model approach is used to predict an optimum engine aperture size.

Pearson, J. Boise↗

Collapse of the effective response time near the spin glass transition temperature

Kenning et al. discovered the collapse of the effective response time, 𝑡$^{eff}_{𝐻}$⁡(𝑡 w ;𝑇), independent of aging time, 𝑡 w , as one approached the spin glass transition temperature 𝑇 g from below. Nordblad and Lundgren observed the same effect by reducing the temperature from 𝑇 g ⁡(𝐻). We analyze the behavior of ln⁡ 𝑡$^{eff}_{𝐻}$⁡(𝑡 w ;𝑇) in the temperature range near and below 𝑇 g using a scaling law that takes into account both the magnetic field 𝐻 and the time-dependent spin-glass coherence length 𝜉⁡(𝑡,𝑡 w ;𝑇). As a result, an overdetermined predictive fit to the experimental data accounts for a quasioscillatory structure of ln ⁡𝑡$^{eff}_{𝐻}$⁡ (𝑡 w ;𝑇) as a function of magnetic field 𝐻 2 for reduced temperatures as large as 𝑇/𝑇 g = 0.98.

Frustrated magnetism↗

Quantification of High‐Temperature Transition Al 2 O 3 and Their Phase Transformations**

Abstract High‐temperature treatment of γ‐Al 2 O 3 can lead to a series of polymorphic transformations, including the formation of δ‐Al 2 O 3 and θ‐Al 2 O 3 . Quantification of the microstructure in the range where δ‐ and θ‐Al 2 O 3 are formed represents a formidable challenge, as both phases accommodate a high degree of structural disorder. In this work, we explore the use of an XRD recursive‐stacking formalism for the quantification of high‐temperature transition aluminas. We formulate the recursive‐stacking methodology for modelling of disorder in δ‐Al 2 O 3 and twinning in θ‐Al 2 O 3 and show that explicitly accounting for the disorder is necessary to reliably model the XRD patterns of high‐temperature transition alumina. We also use the recursive stacking approach to study phase transformation during high‐temperature (1050 °C) treatment. We show that the two different intergrowth modes of δ‐Al 2 O 3 have different transformation characteristics and that a significant portion of δ‐Al 2 O 3 is stabilized with θ‐Al 2 O 3 even after prolonged high‐temperature exposures.

Kovarik, Libor↗

Design and Development of a Particle Flow Control Mechanism for Particle-Based CSP System Applications

Within particle-based Concentrated Solar Power Systems (CSP), particles are the heat transfer medium, and therefore, the heat transfer effectiveness of these systems is reliant on their ability to effectively control particle mass flow rate. The vast majority of approaches for particle flow control in high temperature CSP is based on a slide-gate approach where a gate is linearly actuated across a tear-drop shaped opening. The slide-gate mechanism has a sensitivity of 0.354 g/s-mm, which is defined as the mass flow rate over the position of the gate. In the present work, we have designed and tested a new particle flow control mechanism with the potential for faster response times and different sensitivities than a slide gate approach enabling more control of particle flow. The new device enables flow control through moving jaws diagonally to change the outlet area. The new devices sensitivity value follows a quadratic curved as compared to the slide-gate’s linear slope over the same jaw movement. A larger sensitivity value is directly related to a quicker response time when utilizing the same actuator.

14 SOLAR ENERGY↗

NASA Tech Briefs, July 2011

Topics covered include: 1) Collaborative Clustering for Sensor Networks; 2) Teleoperated Marsupial Mobile Sensor Platform Pair for Telepresence Insertion Into Challenging Structures; 3) Automated Verification of Spatial Resolution in Remotely Sensed Imagery; 4) Electrical Connector Mechanical Seating Sensor; 5) In Situ Aerosol Detector; 6) Multi-Parameter Aerosol Scattering Sensor; 7) MOSFET Switching Circuit Protects Shape Memory Alloy Actuators; 8) Optimized FPGA Implementation of Multi-Rate FIR Filters Through Thread Decomposition; 9) Circuit for Communication Over Power Lines; 10) High-Efficiency Ka-Band Waveguide Two-Way Asymmetric Power Combiner; 11) 10-100 Gbps Offload NIC for WAN, NLR, and Grid Computing; 12) Pulsed Laser System to Simulate Effects of Cosmic Rays in Semiconductor Devices; 13) Flight Planning in the Cloud; 14) MPS Editor; 15) Object-Oriented Multi Disciplinary Design, Analysis, and Optimization Tool; 16) Cryogenic-Compatible Winchester Connector Mount and Retaining System for Composite Tubes; 17) Development of Position-Sensitive Magnetic Calorimeters for X-Ray Astronomy; 18) Planar Rotary Piezoelectric Motor Using Ultrasonic Horns; 19) Self-Rupturing Hermetic Valve; 20) Explosive Bolt Dual-Initiated from One Side; 21) Dampers for Stationary Labyrinth Seals; 22) Two-Arm Flexible Thermal Strap; 23) Carbon Dioxide Removal via Passive Thermal Approaches; 24) Polymer Electrolyte-Based Ambient Temperature Oxygen Microsensors for Environmental Monitoring; 25) Pressure Shell Approach to Integrated Environmental Protection; 26) Image Quality Indicator for Infrared Inspections; 27) Micro-Slit Collimators for X-Ray/Gamma-Ray Imaging; 28) Scatterometer-Calibrated Stability Verification Method; 29) Test Port for Fiber-Optic-Coupled Laser Altimeter; 30) Phase Retrieval System for Assessing Diamond Turning and Optical Surface Defects; 31) Laser Oscillator Incorporating a Wedged Polarization Rotator and a Porro Prism as Cavity Mirror; 32) Generic, Extensible, Configurable Push-Pull Framework for Large-Scale Science Missions; 33) Dynamic Loads Generation for Multi-Point Vibration Excitation Problems; 34) Optimal Control via Self-Generated Stochasticity; 35) Space-Time Localization of Plasma Turbulence Using Multiple Spacecraft Radio Links; 36) Surface Contact Model for Comets and Asteroids; 37) Dust Mitigation Vehicle; 38) Optical Coating Performance for Heat Reflectors of the JWST-ISIM Electronic Component; 39) SpaceCube Demonstration Platform; 40) Aperture Mask for Unambiguous Parity Determination in Long Wavelength Imagers; 41) Spaceflight Ka-Band High-Rate Radiation-Hard Modulator; 42) Enabling Disabled Persons to Gain Access to Digital Media; 43) Cytometer on a Chip; 44) Principles, Techniques, and Applications of Tissue Microfluidics; and 45) Two-Stage Winch for Kites and Tethered Balloons or Blimps.

Source record↗

Design and Development of a Particle Flow Control Mechanism for Particle-Based CSP System Applications

The submission is a two-page extended abstract. Within particle-based Concentrated Solar Power Systems (CSP), particles are the heat transfer medium, and therefore, the heat transfer effectiveness of these systems is reliant on their ability to effectively control particle mass flow rate. The vast majority of approaches for particle flow control in high temperature CSP is based on a slide-gate approach where a gate is linearly actuated across a tear-drop shaped opening. The slide-gate mechanism has a sensitivity of 0.354 g/s-mm, which is defined as the mass flow rate over the position of the gate. In the present work, we have designed and tested a new particle flow control mechanism with the potential for faster response times and different sensitivities than a slide gate approach enabling more control of particle flow.

14 SOLAR ENERGY↗

Nonlinear analysis for high-temperature multilayered fiber composite structures

A unique upward-integrated top-down-structured approach is presented for nonlinear analysis of high-temperature multilayered fiber composite structures. Based on this approach, a special purpose computer code was developed (nonlinear COBSTRAN) which is specifically tailored for the nonlinear analysis of tungsten-fiber-reinforced superalloy (TFRS) composite turbine blade/vane components of gas turbine engines. Special features of this computational capability include accounting of; micro- and macro-heterogeneity, nonlinear (stess-temperature-time dependent) and anisotropic material behavior, and fiber degradation. A demonstration problem is presented to mainfest the utility of the upward-integrated top-down-structured approach, in general, and to illustrate the present capability represented by the nonlinear COBSTRAN code. Preliminary results indicate that nonlinear COBSTRAN provides the means for relating the local nonlinear and anisotropic material behavior of the composite constituents to the global response of the turbine blade/vane structure.

Hopkins, D. A.↗

Autoregressive distributed lag-based dynamic uniformity modeling and monitoring approaches for superconductor manufacturing

High-temperature superconductors (HTS), known for their high efficiency and low energy loss, have found profound applications across various fields, driving the demand for long, uniformly performing tapes. However, ensuring uniform performance over extended lengths of HTS tapes, often characterized by the consistency of critical current, remains challenging due to fluctuations in growth conditions during manufacturing. Here, to elucidate the mechanisms underlying variations in tape uniformity and enable real-time monitoring of associated parameters, we propose an Autoregressive Distributed Lag (ADL)-based Dynamic Uniformity Modeling and Monitoring (ADUM2) approach. This method integrates uniformity measurement, the identification of critical process parameters and real-time monitoring within the manufacturing process. The ADUM2 approach is applied to the advanced metal organic chemical vapor deposition (A-MOCVD) process, a pilot-scale method for superconductor manufacturing. Our model demonstrates superior performance compared to benchmark methods, accounting for over 80% of the total variance in the data and identifying 13 key process parameters influencing the uniformity of HTS tapes. This study offers significant insights into the high-temperature superconductor manufacturing process and holds the potential to facilitate the production of cost-effective, uniformly performing long superconducting tapes in the future.

autoregressive distributed lag analysis↗

Control of large thermal distortions in a cryogenic wind tunnel

The National Transonic Facility (NTF) is a research wind tunnel capable of operation at temperatures down to 89K (160 R) and pressures up to 900,000 Pa (9 atmospheres) to achieve Reynolds numbers approaching 120,000,000. Wide temperature excursions combined with the precise alignment requirements of the tunnel aerodynamic surfaces imposed constraints on the mechanisms supporting the internal structures of the tunnel. The material selections suitable for this application were also limited. A general design philosophy of utilizing a single fixed point for each linear degree of freedom and guiding the expansion as required was adopted. These support systems allow thermal expansion to take place in a manner that minimizes the development of thermally induced stresses while maintaining structural alignment and resisting high aerodynamic loads. Typical of the support mechanisms are the preload brackets used in the fan shroud system and the Watts linkage used to support the upstream nacelle. The design of these mechanisms along with the basic design requirements and the constraints imposed by the tunnel system are discussed.

Gustafson, J. C.↗

Time resolved simulation of lightning by LIP

Results of time-resolved spectra of lightning simulation in air by laser-induced plasma (LIP) are reported. The measured electron temperatures varied from 17,000 +/-1000 K at 600 ns to 12,000 +/-1000 K at 4 microsec after the ignition of the plasma. Electron densities in the plasma varied from (7.0 +/-1.4) x 10 exp 17/cu cm to (9.0 +/-1.8) x 10 exp 16/cu cm for the above times. A comparison of state variables for LIP and natural lightning is presented. Immediately following the ignition, both natural lightning and LIP are found to reach temperatures in excess of 16,000 K and relax to ambient pressure with different rates. They are expected to approach the 2000-4000-K temperature range, which is important to chemical synthesis, in an asymptotically similar fashion.

Jebens, D. S.↗

Shadowgraph Study of Gradient Driven Fluctuations

A fluid or fluid mixture, subjected to a vertical temperature and/or concentration gradient in a gravitational field, exhibits greatly enhanced light scattering at small angles. This effect is caused by coupling between the vertical velocity fluctuations due to thermal energy and the vertically varying refractive index. Physically, small upward or downward moving regions will be displaced into fluid having a refractive index different from that of the moving region, thus giving rise to the enhanced scattering. The scattered intensity is predicted to vary with scattering wave vector q, as q(sup -4), for sufficiently large q, but the divergence is quenched by gravity at small q. In the absence of gravity, the long wavelength fluctuations responsible for the enhanced scattering are predicted to grow until limited by the sample dimensions. It is thus of interest to measure the mean-squared amplitude of such fluctuations in the microgravity environment for comparison with existing theory and ground based measurements. The relevant wave vectors are extremely small, making traditional low-angle light scattering difficult or impossible because of stray elastically scattered light generated by optical surfaces. An alternative technique is offered by the shadowgraph method, which is normally used to visualize fluid flows, but which can also serve as a quantitative tool to measure fluctuations. A somewhat novel shadowgraph apparatus and the necessary data analysis methods will be described. The apparatus uses a spatially coherent, but temporally incoherent, light source consisting of a super-luminescent diode coupled to a single-mode optical fiber in order to achieve extremely high spatial resolution, while avoiding effects caused by interference of light reflected from the various optical surfaces that are present when using laser sources. Results obtained for a critical mixture of aniline and cyclohexane subjected to a vertical temperature gradient will be presented. The sample was confined between two horizontal parallel sapphire plates with a vertical spacing of 1 mm. The temperatures of the sapphire plates were controlled by independent circulating water loops that used Peltier devices to add or remove heat from the room air as required. For a mixture with a temperature gradient, two effects are involved in generating the vertical refractive index gradient, namely thermal expansion and the Soret effect, which generates a concentration gradient in response to the applied temperature gradient. For the aniline/cyclohexane system, the denser component (aniline) migrates toward the colder surface. Consequently, when heating from above, both effects result in the sample density decreasing with altitude and are stabilizing in the sense that no convective motion occurs regardless of the magnitude of the applied temperature gradient. The Soret effect is strong near a binary liquid critical point, and thus the dominant effect is due to the induced concentration gradient. The results clearly show the divergence at low q and the predicted gravitational quenching. Results obtained for different applied temperature gradients at varying temperature differences from the critical temperature, clearly demonstrate the predicted divergence of the thermal diffusion ratio. Thus, the more closely the critical point is approached, the smaller becomes the temperature gradient required to generate the same signal. Two different methods have been used to generate pure concentration gradients. In the first, a sample cell was filled with a single fluid, ethylene glycol, and a denser miscible fluid, water, was added from below thus establishing a sharp interface to begin the experiment. As time went on the two fluids diffused into each other, and large amplitude fluctuations were clearly observed at low q. The effects of gravitational quenching were also evident. In the second method, the aniline/cyclohexane sample was used, and after applying a vertical temperature gradient for several hours, the top and bottom temperatures were set equal and the thermal gradient died on a time scale of seconds, leaving the Soret induced concentration gradient in place. Again, large-scale fluctuations were observed and died away slowly in amplitude as diffusion destroyed the initial concentration gradient.

Cannell, David↗

Intensified Warming and Aridity Accelerate Terminal Lake Desiccation in the Great Basin of the Western United States

Terminal lakes in the Great Basin (GB) of the western US host critical wildlife habitat and food for migrating birds and can be associated with serious human health and economic consequences when they desiccate. Water levels have declined dramatically in the last 100+ years due to diversion of inflows, drought and climate change. Satellite-derived environmental science data records (ESDRs) from the MODerate-resolution Imaging Spectroradiometer (MODIS) (snow cover, evapotranspiration (ET) and land surface temperature (LST)), enable a unique approach to evaluate the effects of aridification on terminal lakes and to study their individual vulnerabilities. Surface and air temperatures in the GB are rising dramatically, with a sharp rise in the rate of increase observed beginning around 2011, while the number of days of snow cover is declining especially in the western mountainous part of the GB as exemplified in Mono Basin, California. Rising temperatures coincide with fewer days of snow cover, a decrease of inflow to the lakes and greater evaporation of water from the lakes. MODIS ESDRs show strong and statistically significant increasing surface temperature (LST) in the GB, a reduction in the number of days of snow cover, and mixed results in ET. ET declined slightly in the more arid parts of the GB due to greater moisture restrictions to evaporation from extended drought, while ET increased in the more-vegetated, wetter, mountainous northeastern parts as temperatures have risen. Severe and costly ecological, human health and economic consequences are expected if the lakes continue to decline as predicted.

land surface temperature↗

Improved Regression Analysis of Temperature-Dependent Strain-Gage Balance Calibration Data

An improved approach is discussed that may be used to directly include first and second order temperature effects in the load prediction algorithm of a wind tunnel strain-gage balance. The improved approach was designed for the Iterative Method that fits strain-gage outputs as a function of calibration loads and uses a load iteration scheme during the wind tunnel test to predict loads from measured gage outputs. The improved approach assumes that the strain-gage balance is at a constant uniform temperature when it is calibrated and used. First, the method introduces a new independent variable for the regression analysis of the balance calibration data. The new variable is designed as the difference between the uniform temperature of the balance and a global reference temperature. This reference temperature should be the primary calibration temperature of the balance so that, if needed, a tare load iteration can be performed. Then, two temperature{dependent terms are included in the regression models of the gage outputs. They are the temperature difference itself and the square of the temperature difference. Simulated temperature{dependent data obtained from Triumph Aerospace's 2013 calibration of NASA's ARC-30K five component semi{span balance is used to illustrate the application of the improved approach.

wind tunnel testing↗