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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

First-principles investigation of phase stability in layered Na x ⁢CrO 2

Layered oxide intercalation compounds continue to attract interest as electrode materials for Na-ion batteries. However, many of these materials undergo complex phase transitions during cycling that influence battery performance but are still not completely understood. We have conducted a first-principles study of layered Na x ⁢CrO 2 (0 ≤ x ≤ 1) to assess phase stability between various Na-vacancy ordered phases in the O3 and P3 host structures. We predict that many of the low-energy phases belong to families of Na orderings that follow specific patterns. At high x, we identify families of vacancy row orderings in O3, which may also couple to magnetic orderings of the Cr spins. We predict similar orderings at intermediate x in P3 that contain antiphase boundaries between regions of the x = 1/2 ordering. In both cases, the average spacing between rows/boundaries is set by the overall composition. At x = 0, we find a strong preference for charge disproportionation and migration of Cr to tetrahedral sites in the intercalation layers. Finally, we obtain generally good agreement with experimental observations and rationalize key discrepancies.

25 ENERGY STORAGE↗
DOE OSTI2023

Isotope physics of heat and particle transport with tritium in JET-ILW type-I ELMy H-mode plasmas

As part the DTE2 campaign in the JET tokamak, we conducted a parameter scan in T and D-T complementing existing pulses in H and D. For the different main ion masses, type-I ELMy H-modes at fixed plasma current and magnetic field can have the pedestal pressure varying by a factor of 4 and the total pressure changing from <?CDATA $\beta_{\mathrm{N}} = 1.0$?> β N = 1.0 to 3.0. We investigated the pedestal and core isotope mass dependencies using this extensive data set. The pedestal shows a strong mass dependence on the density, which influences the core due to the strong coupling between both plasma regions. To better understand the causes for the observed isotope mass dependence in the pedestal, we analysed the interplay between heat and particle transport and the edge localised mode (ELM) stability. For this purpose, we developed a dynamic ELM cycle model with basic transport assumptions and a realistic neutral penetration. The temporal evolution and resulting ELM frequency introduce an additional experimental constraint that conventional quasi-stationary transport analysis cannot provide. Our model shows that a mass dependence in the ELM stability or in the transport alone cannot explain the observations. One requires a mass dependence in the ELM stability as well as one in the particle sources. The core confinement time increases with pedestal pressure for all isotope masses due to profile stiffness and electromagnetic turbulence stabilisation. Interestingly, T and D-T plasmas show an improved core confinement time compared to H and D plasmas even for matched pedestal pressures. For T, this improvement is largely due to the unique pedestal composition of higher densities and lower temperatures than H and D. With a reduced gyroBohm factor at lower temperatures, more turbulent drive in the form of steeper gradients is required to transport the same amount of heat. This picture is supported by quasilinear flux-driven modelling using TGLF -SAT2 within Astra . With the experimental boundary condition TGLF -SAT2 predicts the core profiles well for gyroBohm heat fluxes <?CDATA ${\gt}15$?> > 15 , however, overestimates the heat and particle transport closer to the turbulent threshold.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Overcoming the Damping–Elasticity Paradox via 3D‐Printed NiTiSn Nanocomposite

Abstract Developing high damping alloys (HDAs) with large elastic strain has attracted growing attention due to the increasing demand for energy absorption with overload reliability and reusability. However, damping capacity inherently conflicts with elasticity, because the former requires a liable movement of crystal defects while the latter opposite. To deal with the damping‐elasticity paradox, the advantage of pseudobinary eutectic reaction and rapid cooling of laser powder bed fusion is taken to fabricate a bulk NiTiSn nanocomposite with a two‐level hierarchical structure. The first‐level architecture is composed of martensitic NiTi nanolamellae and reinforced Ti 3 Sn nanolamellae. In addition to lattice strain matching and lamellar boundary strengthening, a novel mechanism of martensite reorientation mediated by reversible stress‐induced detwinning‐twinning is activated to generate large elastic strain. A high density of nanotwins and nanodomains within NiTi nanolamellae constitute the second‐level architecture, which provides pronounced internal friction for high damping capacity. As a result, our NiTiSn nanocomposite exhibits a record‐high integration of damping capacity (tanδ > 0.10) and elastic strain (exceeding 4.5%), as well as superb stability under cyclic overload. This research not only represents a major breakthrough in achieving HDAs with outstanding damping and elastic strain but also offers a novel paradigm for high‐performance functional and structural materials.

Chemistry↗
DOE OSTI2024

Effect of Pressure on Crystal Structure and Phonon Density of States of FeSi

The strongly correlated material FeSi displays several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a material with several geochemical implications as a possible constituent at the Earth's core-mantle boundary (CMB). Previous theoretical studies predicted a pressure-induced B20-B2 transition at ambient temperature below 40 GPa; however, experimentally, the structural transition is observed only at high P-T conditions. In this study, we have performed high-pressure powder X-ray diffraction (XRD) up to 90 GPa and Nuclear Resonant Inelastic X-ray Scattering (NRIXS) measurements up to 120 GPa to understand the phase stability and lattice dynamics. Our study provides evidence for a non-hydrostatic stress-induced B20-B2 transition in FeSi at around 36 GPa. We deduced the Fe partial phonon density of states (PDOS) and thermal parameters from NRIXS measurements up to 120 GPa and compared them with density functional theory (DFT) calculations. Furthermore, the computations show pressure-induced metallization and the band gap closing around 12 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Hole doping in compositionally complex correlated oxide enables tunable exchange biasing

Magnetic interfaces and the phenomena arising from them drive both the design of modern spintronics and fundamental research. Recently, it was revealed that through designing magnetic frustration in configurationally complex entropy stabilized oxides, exchange bias can occur in structurally single crystal films. This eliminates the need for complex heterostructures and nanocomposites in the design and control of magnetic response phenomena. In this work, we demonstrate through hole doping of a high entropy perovskite oxide that tuning of magnetic responses can be achieved. With detailed magnetometry, we show magnetic coupling exhibiting a variety of magnetic responses including exchange bias and antiferromagnetic spin reversal in the entropy stabilized ABO 3 perovskite oxide La 1-x Sr x (Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 family. We find that manipulation of the A-site charge state can be used to balance magnetic phase compositions and coupling responses. This allows for the creation of highly tunable exchange bias responses. In the low Sr doping regime, a spin frustrated region arising at the antiferromagnetic phase boundary is shown to directly couple to the antiferromagnetic moments of the film and emerges as the dominant mechanism, leading to a vertical shift of magnetization loops in response to field biasing. At higher concentrations, direct coupling of antiferromagnetic and ferromagnetic regions is observed. This tunability of magnetic coupling is discussed within the context of these three competing magnetic phases, revealing critical features in designing exchange bias through exploiting spin frustration and disorder in high entropy oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of Laminar Convective Heat Transfer Over Structured Non-Wetting Surfaces

Structured non-wetting surfaces provide alternating no-slip and partial slip boundary conditions to the fluid flow which, in turn, affects the convective heat transfer performance over the surfaces. In this work, an analytical model is developed for the interfacial Nusselt number, the overall Nusselt number and a thermal hydraulic performance factor for fluid flow in a cylinder patterned with structured non-wetting surfaces, for the two cases of uniform wall heat flux and uniform wall temperature. In addition, by considering the stability of the Cassie state of wettability and its transition to the Wenzel state for flow over superhydrophobic surfaces, the present model overcomes certain limitations of the previously reported studies in the literature. Based on the analytical formulations and the stability constraints, the present paper provides optimum design maps for tailoring structured non-wetting surfaces for maximizing convective heat transfer and the combined thermal-hydraulic performance in applications. Use of the design maps on example cases is also discussed. It is shown that the use of structured non-wetting surfaces is most effective for low Reynolds numbers and/or small cylinder radius.

42 ENGINEERING↗
DOE OSTI2022

Turbulence Structures in the Very Stable Boundary Layer Under the Influence of Wind Profile Distortion

Abstract In very stable boundary layers (VSBL), a “cocktail” of submeso motions routinely result in elevated mean wind speed maxima above the ground, acting as a new source of turbulence generation. This new source of turbulent kinetic energy enhances turbulent mixing and causes mean wind profile distortion (WPD). As a results, this transient distortion in the wind profile adjusts the classical log‐law. Addressing how WPD‐induced turbulence regulates flow structures, turbulent fluxes, and transitions in stability regimes across layers remains a challenge. Eddy covariance data measured at four levels on a 62‐m tower are employed to address these questions. It is shown that the WPD initiates large turbulent eddies that penetrate downward, leading to enhanced vertical mixing and comparable turbulent transport efficiencies across layers. As a consequence, turbulence intensity and fluxes are increased. As the WPD is intensified, turbulent fluxes and turbulent flux transport caused by large eddies are also enhanced, leading to a transition from very stable to weakly stable regimes. Due to the influence of WPD‐induced large eddies, the large‐eddy turbulent Prandtl number does not deviate appreciably from unity and the partitioning between turbulent kinetic and potential energies is linearly related to the gradient Richardson number.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Aerosol jet printed 3 omega sensors for thermal conductivity measurement

The 3 omega (3ω) method is a trusted technique for measuring thermal conductivity—a fundamental material property of critical importance in a broad range of applications. However, traditional 3ω sensor processing requires some form of physical vapor deposition, such as metal evaporation or sputtering. These 3ω sensor deposition techniques limit the materials and sample sizes applicable to the 3ω method. This work demonstrates an aerosol jet printing method to directly print silver 3ω sensors that yield accurate temperature-dependent measurement up to 300 °C on materials with thermal conductivity ranging from 1 to 150 W/m K. The interrelationship between printed sensor geometry, sensor thermal stability, and applicability to the 3ω method is examined. Thermal conductivity measurement with 3ω sensors conventionally sintered at 300 °C agrees to independent laser flash measurement within 4% from room temperature to 150 °C. An unconventional rapid high-temperature sintering method is shown to produce sensors that agree within 3% of the laser flash measurements from room temperature to 300 °C. The rapid sintering profiles also reduced the sensor–substrate thermal boundary resistance of the printed sensors by as much as 88%. The direct printing of 3ω sensors creates opportunities for measurement of thermal transport properties in applications previously inapplicable to the 3ω method.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Experimental characterization of fragile topology in an acoustic metamaterial

Symmetries crucially underlie the classification of topological phases of matter. Most materials, both natural as well as architectured, possess crystalline symmetries. Recent theoretical works unveiled that these crystalline symmetries can stabilize fragile Bloch bands that challenge our very notion of topology: Although answering to the most basic definition of topology, one can trivialize these bands through the addition of trivial Bloch bands. Here, we fully characterize the symmetry properties of the response of an acoustic metamaterial to establish the fragile nature of the low-lying Bloch bands. Additionally, we present a spectral signature in the form of spectral flow under twisted boundary conditions.

Science & Technology - Other Topics↗
DOE OSTI2022

Scrape-off layer stability, turbulence and transport in MAST-U (Final Report)

U.S. Department of Energy (DOE) supported work at Lodestar Research Corporation under grant DE-SC0019270 is summarized in this final report. The research conducted under this grant explored the properties of the edge plasma in spherical torus magnetic fusion devices. Harnessing the energy that is released in fusion reactions would provide a safe and abundant source of power to meet the growing energy needs of the world population. The edge and scrape-off layer (SOL) region of fusion plasmas is the region where the hot core plasma transitions to a cooler surrounding boundary plasma. The properties of this boundary plasma determine how interactions with material surfaces will impact both the overall device performance and the lifetime of crucial components such as the walls of the device chamber and other hardware. The research carried out studied filamentary plasma instabilities and turbulent transport in the edge and SOL of the MAST U spherical torus.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Machine Learning Solutions for a Stable Grid Recovery

Grid operating security studies are typically employed to establish operating boundaries, ensuring secure and stable operation for a range of operation under NERC guidelines. However, if these boundaries are severely violated, existing system security margins will be largely unknown, as would be a secure incremental dispatch path to higher security margins while continuing to serve load. As an alternative to the use of complex optimizations over dynamic conditions, this work employs the use of machine learning to identify a sequence of secure state transitions which place the grid in a higher degree of operating security with greater static and dynamic stability margins. Several reinforcement learning solution methods were developed using deep learning neural networks, including Deep Q-learning, Mu-Zero, and the continuous algorithms Proximal Reinforcement Learning, and Advantage Actor Critic Learning. The work is demonstrated on a power grid with three control dimensions but can be scaled in size and dimensionality, which is the subject of ongoing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Atomic Structure of the Initial Nucleation Layer in Hexagonal Perovskite BaRuO 3 Thin Films

Hexagonal perovskites are an attractive family of materials due to their various polymorphs and rich structure–property relationships. BaRuO 3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are significantly modified depending on its lattice structure. Whereas thin-film synthesis would allow the study of the diverse properties of hexagonal perovskites by epitaxially stabilizing various metastable polymorphs, the epitaxial growth of hexagonal perovskites, especially at the initial growth stage, is yet to be addressed. In this study, it is shown that an intriguing nucleation behavior takes place during the initial stabilization of a hexagonal 9R BRO thin film deposited on a (111) SrTiO 3 (STO) substrate. It is found that a nanoscale strained layer composed of different RuO 6 octahedral stacking is initially formed at the interface followed by a relaxed single crystal 9R BRO thin film. Within the interface layer, hexagonal BRO is nucleated on the (111) STO substrate by both face- and corner-sharing octahedra. More interestingly, it is found that boundaries between differently stacked nucleation layers (heterostructural boundaries) facilitate strain relaxation, in addition to the formation of conventional misfit dislocations evolved from homostructural boundaries. The observations reveal an important underlying mechanism to understand the thin-film epitaxy and strain accommodation in hexagonal perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗
DOE OSTI2021

Coupling of CTF and TRACE for Modeling of Transients

This report documents the improvements that have been made to the capabilities for coupling CTF to systems codes-specifically, the US Nuclear Regulatory Commission (NRC) TRACE code. An initial systems coupling capability had been set up previously using a nonoverlapping domain approach with the codes exchanging data at the core boundaries. The present work adds a new approach using overlapping domains, in which the system code models the core as well. A new input format has been added to allow the user to specify the physical quantities to be exchanged and their location in the system model, which gives the flexibility of applying one-way or two-way coupling between the codes using the desired data exchanges. In addition to applying thermal-hydraulics (T/H) boundary condition (BC) values obtained from TRACE, a capability was added to allow CTF to apply flow resistance feedback to TRACE to match the CTF core pressure drop. Support was added for executing parallel CTF models within the CTF-systems coupling. The system coupling capability was successfully applied to a parallel MSLB transient, demonstrating that both the one-way and two-way coupling behaved as expected and provided substantial improvements to numerical stability and routine compared to the previous nonoverlapping domain coupling. An initial capability was also developed for performing restart calculations in CTF which will be used in the future for restarting CTF-TRACE simulations at specific points in the transient simulation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A new coupled multiphase flow–finite strain deformation–fault slip framework for induced seismicity

Production of hydrocarbons and water from subsurface reservoirs are known to cause permanent deformation of the reservoir and seismicity along faults both of which are detrimental to sustainable development of natural resources. Most of the prior studies on understanding fluid flow-induced plasticity and seismicity have focused on one or the other phenomenon due to the numerical difficulty associated with simultaneous modeling of the two failure phenomena because stress and deformation evolve non-linearly in both plasticity and seismicity. However, in reservoirs undergoing long-term production, plastic failure can alter the stress paths of points on a fault such that the onset, location, and magnitude of actual seismic events can no longer be predicted by a poroelastic simulation due to inaccurate stress and deformation history. We present a computational framework for coupled multiphase flow, finite strain poroplastic deformation, and dynamic fault slip and use it to understand the impact of plastic deformation on the onset, location, and magnitude of induced fault slip events. We evaluate the impact of plasticity on reservoir pressure, deformation, induced stress, and fault slip by comparing infinitesimal strain elastic and finite strain poro-elastoplastic models. For real-world applications, we consider different scenarios where the reservoir is either mechanically weaker or stronger than the caprock. We analyze the stress evolution as a function of the change in reservoir pressure to understand the role of contrast in reservoir and caprock elastic moduli on geomechanical stability. The results show that the poroplastic reservoir exhibits larger vertical deformation and delayed slip than the poroelastic reservoir after the same amount of oil production. For the same amount of pressure drop, a reservoir with a smaller modulus than the caprock displays a larger vertical displacement and an earlier onset of both plastic failure and fault slip. For a reservoir with a larger modulus than the caprock, vertical displacement is larger on the reservoir top boundary and smaller on the ground surface, and a higher pressure drop is needed to induce plastic failure and fault slip.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Data-driven linear time advance operators for the acceleration of plasma physics simulation

In this study, we demonstrate the application of data-driven linear operator construction for time advance with a goal of accelerating plasma physics simulation. We apply dynamic mode decomposition (DMD) to data produced by the nonlinear SOLPS-ITER (Scrape-off Layer Plasma Simulator - International Thermonuclear Experimental Reactor) plasma boundary code suite in order to estimate a series of linear operators and monitor their predictive accuracy via online error analysis. We find that this approach defines when these dynamics can be represented by a sequence of approximate linear operators and is essential for providing consistent projections when compared to an unconstrained application. For linear diffusion and advection–diffusion fluid test problems, we construct and apply operators within explicit and implicit time advance schemes, demonstrating that stability can be robustly guaranteed in each case. We further investigate the use of the linear time advance operators within several integration methods including forward Euler, backward Euler, and the matrix exponential. The application of this method to simulation data from SOLPS-ITER, with varying levels of Markov chain Monte Carlo numerical noise, shows that constrained DMD operators yield a capability to identify, extract, and integrate a (slow) subset of the present timescales. Example applications show that for projected speedup factors of [Formula: see text], and [Formula: see text], a mean relative error of 3%, 5%, and 8% and maximum relative error less than 20% are achievable, which appears acceptable for typical SOLPS-ITER steady-state simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Effect of Initial Microstructure on the Toughness of Coarse-Grained Heat-Affected Zone in a Microalloyed Steel

Toughness of the coarse-grained-heat-affected-zone (CGHAZ) strongly depends on the prior austenite grain size. The prior austenite grain size is affected not only by chemical composition, thermal cycle, and dissolution of second-phase particles, but also by the initial microstructure. The effect of base metal microstructure (ferrite/pearlite obtained by air cooling and martensite obtained by water-quenching) on Charpy impact toughness of the CGHAZ has been investigated for different heat inputs for high-heat input welding of a microalloyed steel. A welding thermal cycle with a heat input of 100 kJ/cm and 400 kJ/cm were simulated on the MMS-300 system. Despite a similar microstructure in the CGHAZ of both the base metals, the average Charpy impact energy for the air-cooled base metal was found to be higher than the water-quenched base metal. Through thermo-kinetic simulations, it was found that a higher enrichment of Mn/C at the ferrite/austenite transformation interface of the CGHAZ of water-quenched base metal resulted in stabilizing austenite at a lower A1 temperature, which resulted in a coarser austenite grain size and eventually lowering the toughness of the CGHAZ.

36 MATERIALS SCIENCE↗