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399 records · Page 8

Two-dimensional non-equilibrium melting of charged colloids

Thermodynamic two-dimensional melting has been extensively studied in experiments and simulations, and is well predicted by theory. For systems in equilibrium, this transition is well described by the Kosterlitz–Thouless–Halperin–Nelson–Young theory, where melting is directly linked to the unbinding of topological defects. For driven, non-equilibrium melting and other non-equilibrium phase transitions, the picture is less clear. Here, in this work, we study the two-dimensional melting of a crystal of charged colloids. By randomly replacing some charged colloids with magnetic colloids, we can melt our system by rotating a fraction of the particles to create non-equilibrium, hydrodynamic random flows and local stresses. We can also melt it thermally by changing the particle number density. We find that an effective temperature approach cannot explain the results of our driven system. Rather, in both experiments and simulations, we observe that plotting the hexatic order parameter and the hexatic correlation’s exponent versus the density of disclinations and dislocations, respectively, yields universal curves. This implies that in our systems, two-dimensional melting depends directly on the density of topological defects and is independent of whether thermal or non-equilibrium forces generate them.

critical phenomena

Diffusion Quantum Monte Carlo Calculation of the Austenite and Martensite Phases of NiTi

NiTi is a promising material for smart and active technologies due to its exhibition of the shape memory effect, superelasticity, and biocompatibility. The shape memory effect is tied to the reversible transition between the austenite and martensite phases. A major research direction is to alloy NiTi with Zr, Hf, Pd, Pt, etc., in order to tune the martensitic transition temperature (MTT). Modeling the MTT from first principles is challenging because the lattice dynamics is complicated by anharmonicity and various low-energy structures. Using density functional theory, the energy difference between the austenite and martensite phases of NiTi varies by up to 100 meV/atom depending on the choice of density functional, which is of the same order of the energy difference itself. Consequently, free energy calculations with different functionals can result in estimates of the MTT that vary by several hundred K. Using diffusion quantum Monte Carlo, we calculated the energy difference between the B2 and B19' structures of NiTi to be 70.9 +- 2.5 meV/atom.

Kevin K Ly

Self-Healing Lithium Dendrites through Spontaneous Passivating Layer Formation for Stable Solid-State Lithium–Metal Batteries

All-solid-state lithium–metal batteries have attracted significant attention, owing to their high energy density and superior safety. However, lithium–metal penetration through the solid electrolyte, leading to short-circuiting, remains a critical failure mode that demands comprehensive mitigation strategies. Most existing strategies are effective only prior to the initiation of lithium-dendrite formation and fail once dendrites begin to propagate through the electrolyte. In this study, we propose a self-healing mechanism in which the penetrated lithium reacts with a self-healing agent to form a passivating layer along the particle boundaries. Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) was incorporated into a Li 6 PS 5 Cl solid electrolyte as the self-healing agent to suppress lithium-dendrite propagation even after dendrite formation initiated under high current densities. The self-healing induced by LiTFSI was verified through comprehensive experimental analyses and was further demonstrated in a full-cell configuration. Moreover, LiTFSI incorporation plays an important role in increasing the critical current density by reducing the overall electronic conductivity of the solid electrolyte and facilitating the formation of a robust LiF-containing solid-electrolyte interphase.

25 ENERGY STORAGE

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Engineering 2D Square Lattice Hubbard Models in 90° Twisted GeX/SnX (X =S, Se) Moiré Superlattices

Because of the large-period superlattices emerging in moiré two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup. While many investigations have thus far focused on moiré flat bands and emergent correlated electron physics in triangular, honeycomb, and quasi-one-dimensional lattices, tunable moiré realizations of square lattices subject to strong correlations remain elusive. Here, in this work, we propose a feasible scheme to construct moiré square lattice systems by twisting two or more layers of 2D materials in a rectangular lattice by 90°. We demonstrate the concept with twisted GeX/SnX (X =S, Se) moiré superlattices and calculate their electronic structures from first principles. We show that the lowest conduction flat band in these systems can be described by a square lattice Hubbard model with parameters which can be controlled by varying the choice of host materials, number of layers, and external electric fields. In particular, twisted double bilayer GeSe realizes a square lattice Hubbard model with strong frustration due to the next-nearest-neighbor hopping that could host unconventional superconductivity, in close analogy to the Hubbard model for copper-oxygen planes of cuprate high-temperature superconductors. The presented scheme uses 90° twisted 2D materials with rectangular unit cells as a promising platform for realizing the physical phenomena of square lattice Hubbard models, establishing a new route for studying its rich phase diagram of magnetism, charge order, and unconventional superconductivity in a highly tunable setting.

2-dimensional systems

Mathematical Storage-Battery Models

Empirical formula represents performance of electrical storage batteries. Formula covers many battery types and includes numerous coefficients adjusted to fit peculiarities of each type. Battery and load parameters taken into account include power density in battery, discharge time, and electrolyte temperature. Applications include electric-vehicle "fuel" gages and powerline load leveling.

Chapman, C. P.

Recommended Practices in Laser-Induced Fluorescence (LIF) Diagnostics for Electric Propulsion

Laser-induced fluorescence (LIF) spectroscopy uses Doppler-shifted laser photons to excite a bound electron transition in an atom or ion, with subsequent fluorescence emission detected in order to measure the local velocity distribution function (VDF) and/or particle density. Due to its non-invasive nature, high spatial resolution, and acceptable difficulty of implementation, LIF has become a favored diagnostic for electric propulsion (EP) plasmas, particularly in the study of Hall thrusters. This paper presents recommended best practices for LIF measurements in electric thrusters, drawn from over three decades of implementation heritage in the EP community. Focusing on both single-photon LIF (typically used to measure VDFs) and two-photon LIF (TALIF, typically used to determine densities), the paper covers selection of atomic transitions to target, experimental setups, and interpretation of data. A number of special topics and advanced applications are discussed, including uncertainty analysis, techniques for high-speed measurements, and applications to a variety of propellants.

plasma plume

Temperature Dependence of Low‐Frequency Noise Characteristics of NiO x /β‐Ga 2 O 3 p–n Heterojunction Diodes

Temperature dependence of the low-frequency electronic noise in NiO x /β-Ga 2 O 3 p–n heterojunction diodes is reported. The noise spectral density is of the 1/f-type near room temperature but shows signatures of Lorentzian components at elevated temperatures and at higher current levels (f is the frequency). It is observed that there is an intriguing non-monotonic dependence of the noise on temperature near T = 380 K. The Raman spectroscopy of the device structure suggests material changes, which results in reduced noise above this temperature. The normalized noise spectral density in such diodes is determined to be on the order of 10 −14 cm 2 Hz −1 (f = 10 Hz) at 0.1 A cm −2 current density. In terms of the noise level, NiO x /β-Ga 2 O 3 p–n diodes perform excellently for new technology and occupy an intermediate position among devices of various designs implemented with different ultra-wide-bandgap semiconductors. The obtained results are important for understanding the electronic properties of NiO x /β-Ga 2 O 3 heterojunctions and contribute to the development of noise spectroscopy as the quality assessment tool for new electronic materials and device technologies.

1/f noise

Al/Cl2 molten salt battery

Molten salt battery has been developed with theoretical energy density of 5.2 j/kg (650 W-h/lb). Battery, which operates at 150 C, can be used in primary mode or as rechargeable battery. Battery has aluminum anode and chlorine cathode. Electrolyte is mixture of AlCl3, NaCl, and some alkali metal halide such as KCl.

Giner, J.

Characterization of ceramic fuel powder packing fractions to support INFLUX

Triply periodic minimal surface (TPMS)-based structures show marked potential in novel nuclear reactor fuel designs, as their high surface area-to-volume ratio increases the efficiency of heat transfer out of the fuel, enabling safer, more innovative reactor designs. This milestone report addresses the role of dUO 2 powder processing route on the fill behavior of TPMS-based cladding shells to understand and advance the feasibility of manufacturing TPMS-based nuclear fuel forms. dUO 2 powder was processed through either a dry granulation route, varying consolidation pressure, or through milling, varying milling time, milling method and milled size distribution. The lowest tapped bulk densities (TBD), but best powder flowabilities, were obtained when testing unprocessed dUO 2 powder which was prone to self-agglomeration and formed low-density spheroids. The highest TBD and lowest flowabilities were obtained when using powder produced by hammer-milling dUO 2 powder to pass through a 200-mesh sieve, which led to particles with angular morphologies. Powder produced by dry granulation exhibited TBD that varied according to the consolidation pressure used to form the initial pellets and exhibited improved flowabilities when compared to hammer-milled material. Because of the large span of granule sizes formed as well as the irregular shape associated with the granules, a packing fraction of 0.69 was achieved, exceeding the analytical solution for random close packing of mono-sized spheres. TPMS polymer shells were loaded with unprocessed, granulated, and hammer-milled dUO 2 powders, and their qualitative packing behaviors were analyzed using x-ray computed tomography (xCT). TBDs calculated after loading TPMS polymer shells were 10-20% lower when compared to tapped bulk density measurements taken in a glass graduated cylinder, indicating a non-trivial impact on the tapped bulk density of either the TPMS channel size, TPMS channel surface material, powder cohesiveness, or a combination of the two parameters. A metallic zircaloy-4 TPMS shell will be loaded with hammer-milled dUO 2 powder upon receipt of the shell from Oak Ridge National Laboratory (ORNL) and shipped to Idaho National Labs (INL) for subsequent hot isostatic pressing (HIP) densification experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Structural Mechanics and Dynamics Branch 2002 Annual Report

The 2002 annual report of the Structural Mechanics and Dynamics Branch reflects the majority of the work performed by the branch staff during the 2002 calendar year. Its purpose is to give a brief review of the branch s technical accomplishments. The Structural Mechanics and Dynamics Branch develops innovative computational tools, benchmark experimental data, and solutions to long-term barrier problems in the areas of propulsion aeroelasticity, active and passive damping, engine vibration control, rotor dynamics, magnetic suspension, structural mechanics, probabilistics, smart structures, engine system dynamics, and engine containment. Furthermore, the branch is developing a compact, nonpolluting, bearingless electric machine with electric power supplied by fuel cells for future "more electric" aircraft. An ultra-high-power-density machine that can generate projected power densities of 50 hp/lb or more, in comparison to conventional electric machines, which generate usually 0.2 hp/lb, is under development for application to electric drives for propulsive fans or propellers. In the future, propulsion and power systems will need to be lighter, to operate at higher temperatures, and to be more reliable in order to achieve higher performance and economic viability. The Structural Mechanics and Dynamics Branch is working to achieve these complex, challenging goals.

Stefko, George

The Effect of Gravity on the Combustion Synthesis of Porous Ceramics and Metal Matrix Composites

Combustion synthesis (self propagating, high temperature synthesis-SHS) is a novel technique that is capable of producing many advanced materials. The ignition temperature (Tig) of such combustion synthesis reactions is often coincident with that of the lowest melting point reactant. The resultant liquid metal wets and spreads around the other solid reactant particles of higher melting points, thereby improving the reactant contact and kinetics, followed by formation of the required compounds. This ignition initiates a combustion propagating wave whose narrow reaction front rapidly travels through the reactants. Since this process is highly exothermic, the heat released by combustion often melts the reactant particles ahead of the combustion front and ignites the adjacent reactant layer, resulting in a self-sustaining reaction. Whenever a fluid phase (liquid or gas) is generated by the reaction system, gravity-driven phenomena can occur. Such phenomena include convective flows of fluid by conventional or unstable convection and settling of the higher density phases. A combustion process is often associated with various kinds of fluid flow. For instance, if the SHS reaction is carried out under inert or reactive gas atmospheres, or a volatile, e.g., B2O3, is deliberately introduced as a reactant, convective flows of the gas will occur due to a temperature gradient existing in the atmosphere when a combustion wave is initiated. The increased gas flow will produce a porous (or expanded) SHS product. Owing to the highly exothermic nature of many SHS reactions, liquid phase(s) can also form before, at, or after the combustion front. The huge temperature gradient at the combustion front can induce convective flows (conventional or unstable) of the liquid phase. Each of these types of convective fluid flow can change the combustion behavior of the synthesizing reaction, and, therefore, the resultant product microstructure. In addition, when two or more phases of different density are produced at or ahead of the propagating combustion front settling of the higher density phase will occur resulting in a non-uniform product microstructure and properties.

J J Moore

Chapter 12 - Flight Envelope

The term "flight envelope" is used to refer to the boundaries of aircraft loading and flight conditions within which operation of the aircraft is satisfactory, and beyond which some aspect becomes unacceptable. This flight envelope represents, in fact, the limiting conditions arising from a matrix of inter-related flight envelopes covering the appropriate variables. Thus, for each loading (i.e., external stores configuration and its associated range of weight and center of gravity (c.g.) position) and aircraft configuration (i.e., position of undercarriage (u/c), flaps, slats, etc.), the envelopes of airspeed versus altitude, airspeed versus load factor, angle of attack versus angle of sideslip, etc., must be investigated to establish the limits within which all aspects such as handling qualities, engine behavior, structural loads, etc., remain acceptable. Flight testing of new or derivative aircraft models is carried out with the initial purpose of defining a flight envelope which is, first and foremost, safe and secondarily, which enables the effective use of the vehicle for its intended purpose. Flight testing occurs only after numerous reviews of the design and review of results from ground tests and predictions of flight characteristics in such areas as structures, aerodynamics, stability and control, flight controls (particularly fly-by-wire control systems, propulsion, etc.). Accordingly, opening and expanding the envelope is a task that must be approached cautiously, systematically, and with coordination and cooperation of the many disciplines involved in the design and test of an airplane. (Sections 8 and 10 cover test planning and safety of flight considerations, respectively). The fundamental tenet in establishing a flight envelope via flight test is risk reduction. This is reflected in the typical sequence of events leading to initial flight test - design reviews (both hardware and software), then ground test involving singular disciplines (windtunnel tests for aerodynamics, structurally loading the wing/fuselage/nacelle on a ground test article with loads anticipated to occur in flight, flight control system control law checkout, propulsion test cell runs and/or flying test bed tests, etc.), and then ground tests involving multi-disciplines (See Section 9). Only after these have been accomplished will an initial, limited, low-risk, flight envelope be established. The limited envelope will typically be in the middle of the projected final flight envelope. Subsequent flight tests will then be devoted to expanding the initial envelope by operating the airplane at increasing ranges - representing increasing risk - of engine operation, airspeeds both fast and slow, altitude, load factor both above and below 1g, centers of gravity (fore and aft), and with system/subsystem failures. Whether flight tests are to define a flight envelope on a new model airplane with the attendant new airframe, new engine(s), and new subsystems (hydraulics, pressurization, etc.), or on an airplane involving only a few of these areas such as new engines in an old airframe, the fundamental approach to establishing an envelope is the same.

H Walgemoed

Thermomechanical Modeling of Woven Materials With Particle-Based, Explicit-Fiber Simulations

Fiber-based materials are extensively used to protect spacecraft during entry. Insulative fibers, often in a fiber network or woven, provide rigidity, strength, and control of material anisotropy and density. Woven thermal protection materials, such as ADEPT (Adaptable, Deployable Entry and Placement Technology), 3D-MAT (3-Dimensional Multifunctional Ablative Thermal Protection), and 3MDCP (3D Woven Mid-Density Carbon Phenolic), enable missions with stronger and denser materials for entry profiles with high shear and heat flux. Vulnerabilities to woven thermal protection materials include manufacturing-induced material property variation, and impact from micrometeoroids. Simulating woven materials under these conditions require models that can resolve hierarchal structures, thermomechanical behavior, and failure. To address this, we simulate weave thermal conduction and mechanical deformation. We simulate the full weave with a coarse-grained yarn model is presented. The model combines a validated, high-resolution single 3MDCP yarn model and phenolic resin model. Instead of modeling every fiber, each yarn ply with order 10, instead of order 1000, fibers. The discrete element bonded particle model (DEM-BPM) of fibers captures the thermal and mechanical behavior within and between fibers. We study the proportion of heat transfer and stress via the contact network, fiber bonds, and overall weave geometry.

bonded particle

Effect of directed energy deposition process parameter on build quality of tantalum

Tantalum is a refractory metal used in a variety of harsh environment applications. Additive manufacturing of tantalum is limited based on its high melting point and affinity for oxygen. Directed Energy Deposition is an additive manufacturing technique with rapid deposition time and compositional flexibility within builds. Additively manufactured tantalum is susceptible to a variety of material and process-based defects. Various lack-of-fusion defects were identified resulting from excessive powder feed rates or insufficient laser power. Oxygen impurities in some samples caused cracking and increased material hardness. Precipitates were identified in the highly oxidized samples which were printed immediately after the build chamber was opened. High-density, low-defect parts were successfully produced. The effects of scan speed, laser power, and powder feed rate on density and defects were analyzed. A processing window was identified for producing high-quality parts which requires adequately high laser power and lower powder feed rate.

DED

Orbital Processing of High-Quality CdTe Compound Semiconductors

CdZnTe crystals were grown in one-g and in micro-g for comparative analysis. The two micro-g crystals were grown in the Crystal Growth Furnace during the First United States Microgravity Laboratory mission (USML-1). The samples were analyzed for chemical homogeneity, structural perfection, and optoelectronic performance (infrared transmission). Fourier Transform Infrared (FTIR) transmission of both ground and flight materials showed that the infrared transmission was close to theoretical, 63% versus 66%, suggesting that the material was close to the stochiometric composition during both the ground and flight experiments. Infrared microscopy confirmed that the principal precipitates were Te and their size (1-10 microns) and density suggested that the primary flight and ground base samples experienced similar cooling rates. Macrosegregation was predicted, using scaling analysis, to be low even in one-g crystals and this was confirmed experimentally, with nearly diffusion controlled growth achieved even in the partial mixing regime on the ground. Radial segregation was monitored in the flight samples and was found to vary with fraction solidified, but was disturbed due to the asymmetric grvitational and thermal fields experienced by the flight samples. The flight samples, however, were found to be much higher in structural perfection than the ground samples produced in the same furnace under identical growth conditions except for the gravitational level. Rocking curve widths were found to be substantially reduced, from 20/35 (one-g) to 9/20 (micro-g) for the best regions of the crystals. The full width at half maximum (FWHM) of 9 arc seconds is as good as the best reported terrestrially for this material. The ground samples were found to have a fully developed mosaic structure consisting of subgrains, whereas the flight sample dislocations were discrete and no mosaic substructure was evident. The defect density was reduced from 50-100,000 (one-g) to 500-25000 EPD (micro-g). These results were confirmed using rocking curve analysis, synchrotron topography, and etch pit analysis. The low dislocation density is thought to have resulted from the near-absence of hydrostatic pressure which allowed the melt to solidify with minimum or no wall contact, resulting in very low stress being exerted on the crystal during growth or during post-solidification cooling.

D J Larson, Jr.

Vaporization Would Cool Primary Battery

Temperature of discharging high-power-density primary battery maintained below specified level by evaporation of suitable liquid from jacket surrounding battery, according to proposal. Pressure-relief valve regulates pressure and boiling temperature of liquid. Less material needed in cooling by vaporization than in cooling by melting. Technique used to cool batteries in situations in which engineering constraints on volume, mass, and location prevent attachment of cooling fins, heat pipes, or like.

Bhandari, Pradeep