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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

University of Tennessee, Knoxville (UTK) contribution to: Deciphering the role of mixed-material deposition and temperature on lithium-coated PFCs in NSTX-U high-performance plasmas: Collaborative UIUC & UTK Proposal (Final Report)

This report describes the final product of model development to decipher the role of mixed material deposition and temperature on lithium-coated PFCs in NSTX-U. The computational modeling approach used to address these specific questions involved a pragmatic multiscale materials modeling framework, with the use of reaction-diffusion based continuum simulations, through modifications to the SDTrimSP code. This pragmatic modeling was supplemented with a few, select parametric ab-initio and molecular dynamics simulations, to investigate the effect of lithium and mixed lithium-carbon-refractory metal chemistry and surface morphology and chemistry on erosion yields and deuterium uptake, including the role of temperature and boronization. The main progress of the project was to develop the major framework and structure of the model, although validated application of the model was limited as a result of the unplanned shutdown and outage of NSTX-U.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Sensor Distortion Effects in Photon Monte Carlo Simulations

We present a detailed method to simulating sensor distortions using a photon and electron Monte Carlo method. We use three-dimensional electrostatic simulations to parameterize the perturbed electric field profile for nonideal sensor details. We follow the conversion of simulated photons, and the subsequent response of the converted electrons to the electric field pattern. These nonideal sensor details can be implemented efficiently in a Monte Carlo approach. We demonstrate that the nonideal sensor distortions have a variety of observable consequence including the modification of the astrometric pattern; the distortion of the electron diffusion size and shape; and the distortion of flats. We show analytic validation of the diffusion physics, reproduce two kinds of edge distortion, and show qualitative validation of field-free regions, lithography errors, and fringing. We also demonstrate that there are two related effects of doping variation having different observable consequences. We show that field distortions from accumulated electrons lead to intensity-dependent point-spread functions and the sublinear variance in flats. The method is implemented in the Photon Simulator and the code is publicly available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2005

Carbon Nanotubes/Nanofibers by Plasma Enhanced Chemical Vapour Deposition

Plasma enhanced chemical vapour deposition (PECVD) has been recently used for the production of vertically aligned carbon nanotubedfibers (CN) directly on substrates. These structures are potentially important technologically as electron field emitters (e.g. microguns, microwave amplifiers, displays), nanoelectrodes for sensors, filter media, superhydrophobic surfaces and thermal interface materials for microelectronics. A parametric study on the growth of CN grown by glow discharge dc-PECVD is presented. In this technique, a substrate containing thin film Ni catalyst is exposed to C2H2 and NH3 gases at 700 C. Without plasma, this process is essentially thermal CVD which produces curly spaghetti-like CN as seen in Fig. 1 (a). With the plasma generated by biasing the substrate at -6OOV, we observed that the CN align vertically during growth as shown in Fig. l(b), and that the magnitude of the applied substrate bias affects the degree of alignment. The thickness of the thin film Ni catalyst was found to determine the average diameter and inversely the length of the CN. The yield and density of the CN were controlled by the use of different diffusion barrier materials under the Ni catalyst. Patterned CN growth [Fig. l(c)], with la variation in CN diameter of 4.1% and 6.3% respectively, is achieved by lithographically defining the Ni thin film prior to growth. The shape of the structures could be varied from very straight nanotube-like to conical tip-like nanofibers by increasing the ratio of C2H2 in the gas flow. Due to the plasma decomposition of C2H2, amorphous carbon (a-C) is an undesirable byproduct which could coat the substrate during CN growth. Using a combination of depth profiled Auger electron spectroscopy to study the substrate and in-situ mass spectroscopy to examine gas phase neutrals and ions, the optimal conditions for a-C free growth of CN is determined.

Teo, K. B. K.↗
DOE OSTI2025

Heterobinuclear Molecular Precursors Direct the Formation of Supported Subnanometer Cu–M Clusters with Tunable Catalytic Behavior

Subnanometer bimetallic clusters hold great promise for catalytic applications due to their unique electronic properties and high surface-to-volume ratios. However, precise control over their composition and size remains a major challenge, particularly for immiscible metal pairs. Here, we report a surface-anchored molecular approach for synthesizing ∼0.7–0.8 nm Cu–M (M = Ru, Mo, W, Fe) bimetallic clusters on mesoporous silica supports, using heterobinuclear N-heterocyclic carbene (NHC)-based complexes as precursors. The NHC ligand functionalized with an alkoxysilane anchor enables robust grafting to the silica interface. Controlled calcination and reduction lead to subnanometer clusters with tunable composition, dictated by the metal–metal bond stability in the precursor. In situ transmission electron microscopy reveals cluster growth proceeds via sintering of adjacent surface-bound units, while elevated temperatures above 300 °C triggering diffusion and phase separation. Catalytic testing in ethylene hydrogenation demonstrates composition-dependent activity and kinetics, with CuRu and CuW clusters exhibiting lower apparent activation energy barriers compared with monometallic Cu nanoparticles. This study establishes a generalizable strategy for the interfacial synthesis of alloyed clusters from molecular precursors and provides mechanistic insight into how precursor design governs nanostructure formation and catalytic behavior.

N-heterocyclic carbene↗
DOE OSTI2024

Excitonic Mott insulator in a Bose-Fermi-Hubbard system of moiré WS 2 /WSe 2 heterobilayer

Understanding the Hubbard model is crucial for investigating various quantum many-body states and its fermionic and bosonic versions have been largely realized separately. Recently, transition metal dichalcogenides heterobilayers have emerged as a promising platform for simulating the rich physics of the Hubbard model. In this work, we explore the interplay between fermionic and bosonic populations, using a WS 2 /WSe 2 heterobilayer device that hosts this hybrid particle density. We independently tune the fermionic and bosonic populations by electronic doping and optical injection of electron-hole pairs, respectively. This enables us to form strongly interacting excitons that are manifested in a large energy gap in the photoluminescence spectrum. The incompressibility of excitons is further corroborated by observing a suppression of exciton diffusion with increasing pump intensity, as opposed to the expected behavior of a weakly interacting gas of bosons, suggesting the formation of a bosonic Mott insulator. We explain our observations using a two-band model including phase space filling. Our system provides a controllable approach to the exploration of quantum many-body effects in the generalized Bose-Fermi-Hubbard model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characterization and Optimization of Skipper CCDs for the SOAR Integral Field Spectrograph

We present results from the characterization and optimization of Skipper charge-coupled devices (CCDs) for use in a focal plane prototype for the Southern Astrophysical Research Integral Field Spectrograph (SIFS). We tested eight Skipper CCDs and selected six for SIFS based on performance results. The Skipper CCDs are 6k × 1k, 15 μm pixels, thick, fully depleted, p-channel devices that have been thinned to ~250 μm, backside processed, and treated with an anti-reflective coating. We demonstrate a single-sample readout noise of <4.3 e - rms pixel -1 in all amplifiers. We optimize the readout sequence timing to achieve a readout noise of 0.5 e - rms pixel -1 after 74 non-destructive measurements, which can be accomplished in a region covering 5% of the detector area in a readout time of <4 minutes. We demonstrate single-photon-counting in all 24 amplifiers (four amplifiers per detector) with a readnoise of σ N ~ 0.18 e - rms pixel -1 after N samp = 400 samples, and we constrain the degree of nonlinearity to be ≲1% at low signal levels (0 e - to 50 e - ). Clock-induced charge (CIC) remains an important issue when the Skipper CCD is configured to provide a large full-well capacity. We achieve a CIC rate of <1.45 × 10 -3 e - pixel -1 frame -1 for a full-well capacity of ~900 e - , which increases to a CIC rate of ~3 e - pixel -1 frame -1 for full-well capacities ~40,000-65,000 e - . We also perform conventional CCD characterization measurements such as charge transfer inefficiency (3.44 × 10 -7 on average), dark current (~2 × 10 -4 e - pixel -1 s -1 ), photon transfer curves, cosmetic defects (<0.45% “bad” pixels), and charge diffusion (point-spread function < 7.5 μm) to verify that these properties are consistent with expectations from conventional p-channel CCDs used for astronomy. Furthermore, we provide the first measurements of the brighter-fatter effect and absolute quantum efficiency (≳80% between 450 and 980 nm; ≳90% between 600 and 900 nm) using Skipper CCDs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Interfaces enhanced plasma irradiation resistance in CrMoTaWV/W multilayer films through blocking He diffusion

The performance of plasma-facing materials (PFMs) is one of the key factors that significantly impact the stability of operation in fusion reactors. Herein, a new CrMoTaWV/W (high entropy alloy (HEA)/W) multilayer structure is designed as PFM to investigate its resistance to He plasma irradiation. It was observed that the introduction of the interfaces effectively absorbed plenty of He atoms, preventing them from diffusing into the material and delaying the formation of fuzz incubation zone, therefore, enhancing the resistance to plasma irradiation. The thickness transformed to fuzz in the HEA/W multilayer films was observed to be about two-thirds of those in the CrMoTaWV (HEA) film. Additionally, the fuzz growth rates in HEA/W multilayer films are lower than the average growth rate of bulk W and HEA films combined. These findings highlight a promising new avenue for the exploration of high-performance PFMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Energy-momentum-conserving stochastic differential equations and algorithms for the nonlinear Landau-Fokker-Planck equation

Coulomb collision is a fundamental diffusion process in plasmas that can be described by the Landau-Fokker-Planck (LFP) equation or the stochastic differential equation (SDE). While energy and momentum are conserved exactly in the LFP equation, they are conserved only on average by the conventional corresponding SDEs, suggesting that the underlying stochastic process may not be well defined by such SDEs. Here, in this study, we derive new SDEs with exact energy-momentum conservation for the Coulomb collision by factorizing the collective effect of field particles into individual particles and enforcing Newton's third law. These SDEs, when interpreted in the Stratonovich sense, have a particularly simple form that represents pure diffusion between particles without drag. To demonstrate that the new SDEs correspond to the LFP equation, we develop numerical algorithms that converge to the SDEs and preserve discrete conservation laws. Simulation results are presented in a benchmark of various relaxation processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Measurements of He-Ar, He-N 2 , and He-air thermal creep slip and accommodation coefficients at high temperatures

Understanding gas flows in capillaries has many applications in modeling the transport of gases in nano-structured, porous, or fractured media. A network of capillaries can often approximate these media, and also information on gas-surface interactions obtained from capillary experiments can be used for modeling flows in these media. Experimental data on flows of different mixtures of He-Ar, He-N 2 , and He-air in the slip regime and in stainless steel capillaries at high temperatures were obtained by using a two-bulb apparatus. An accurate expression for the thermal creep slip coefficients with the Lennard-Jones potential parameters and diffuse-specular reflection gas-surface interaction conditions were then used to obtain the accommodation coefficients for the different gases. The experimental data are best described with values of accommodation coefficients in the range of 0.1–0.3 for He and 0.5–1.0 for Ar, N 2 , and air. Further, the use of values in this range is suggested for modeling gaseous flows in capillaries and nano-structured, porous, or fractured media if other direct measured values for a particular medium are unavailable.

42 ENGINEERING↗
DOE OSTI2023

Boosting the performance of reversible solid oxide electrochemical cells with a novel hybrid oxygen electrode, Pr 1.39 Ba 0.14 Sr 0.53 Co 1.48 Fe 0.76 O 6- δ -Ba 0.66 Sr 0.34 CoO 3- δ

Solid oxide electrochemical cells (SOECs) stand out as a highly promising clean energy technology that offers several benefits, showing significant potential to play a pivotal role in the transition towards a sustainable and low-carbon energy future. SOECs can efficiently convert the chemical energy stored in fuels to electricity in fuel cell mode, and produce various chemicals from abundant feedstocks (e.g., CO 2 , H 2 O) and intermittent solar/wind-based renewable electricity. Despite extensive efforts that have been devoted to designing novel materials and optimizing SOEC manufacturing processes, aiming to achieve enhanced energy efficiency, the current SOECs still suffer from poor performance, which is mainly due to the sluggish oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) kinetics. To address this challenge, in this work, we have successfully designed an in situ formed hybrid oxygen electrode material (Pr 1.39 Ba 0.14 Sr 0.53 Co 1.48 Fe 0.76 O 6- δ -Ba 0.66 Sr 0.34 CoO 3- δ ), which significantly improves the surface oxygen exchange coefficient and bulk oxygen-ion diffusion coefficient, enhancing the OER and ORR electrocatalytic activities. Further, the SOECs equipped with this newly developed oxygen electrode achieved exceptional performance for power generation using both hydrogen and propane as the fuels. At 750 °C, a peak power density of 2.4 W cm -2 was obtained with H 2 as the fuel. Additionally, the SOECs attain unprecedented performance in steam electrolysis mode. A current density of 4.4 A cm -2 was achieved at 1.3 V and 750 °C, which represents the highest performance among all yttria-stabilized zirconia (YSZ) electrolyte-based SOECs. The SOECs also deliver remarkable stability during the accelerated stability testing, highlighting the great potential of Pr 1.39 Ba 0.14 Sr 0.53 Co 1.48 Fe 0.76 O 6- δ -Ba 0.66 Sr 0.34 CoO 3- δ as a high-performance oxygen electrode for next generation SOECs.

08 HYDROGEN↗
DOE OSTI2025

What Makes Au Nanospheres Superior to Octahedral and Cubic Counterparts for the Deposition of a Pt Monolayer Shell?

This study demonstrates that Au nanospheres are advantageous over their octahedral and cubic counterparts as seeds in the synthesis of Au@Pt core−shell nanocrystals with a monolayer shell. In combination with experimental characterization, we show through training a machine-learned interatomic potential that the Au nanospheres exhibit a large fraction of lowcoordination atoms which are uniformly distributed over the surface. The corresponding high-index facets, including {211}, {311}, {331}, {210}, and {310}, on a spherical seed promote nucleation while greatly shortening the diffusion distance for adatoms. In addition, the high-index facets are instrumental in retaining the deposited Pt atoms on the outermost surface by retarding their inter-diffusional exchange with the underlying Au atoms. By switching from a monolayer made of pure Pt to those made of Pt−Au alloys, we can optimize both the activity and selectivity of the nanocrystals toward the two-electron oxygen reduction reaction for the electrochemical synthesis of H 2 O 2 . This method should be extendible to the fabrication of other core−shell nanocatalysts with desired monolayer shells for various catalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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

Physics of turbulence spreading and explicit nonlocality

In this paper, we systematically derive a model for turbulence spreading from the basic kinetic equation. The model contains explicit nonlocal nonlinear diffusion and nonlocal growth. When the nonlocality scale parameter δ b (banana width) vanishes, this model reduces to the usual turbulence spreading model. We elucidate the mechanisms of nonlinear saturation and nonlocal growth. Results show that nonlocal effects, especially the nonlocal growth, thicken the turbulence spreading front and increase the speed of front propagation. More turbulence intensity penetrates the stable region when δ b increases. The penetration depth Δ p is proportional to $ \delta_b/L_T $, therefore the fraction of turbulence in the unstable region scales as 1 – δ b* . Lastly, the transport scales the same way.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces

We present a comparison between a continuum-scale drift-diffusion-reaction cluster dynamics prediction of helium retention in low-energy helium plasma exposed tungsten and experimental measurements, in a temperature regime that did not produce tungsten fuzz. Our cluster dynamics model, Xolotl, has been successfully benchmarked to high helium implantation flux MD simulations at relatively low implanted fluence. In this article, we also describe the extension of the Xolotl DDR model to incorporate the effect of bubble bursting, which is observed in very high rate MD simulations, as well as MD simulations at longer times than simulated in our prior benchmarking comparison. The bursting model parameters have been tuned by comparing to MD simulations at a flux of 5.0 × 10 27 m –2 s –1 , and also compared to lower implanted fluence simulations performed at ~4.0 × 10 25 m –2 s –1 . This article then reports on the consistency of the Xolotl predictions with respect to the size of the simulated cluster phase space (i.e. the maximum cluster size), initial vacancy concentration, and bubble growth trajectory (maximum number of helium atoms per vacancy). Finally, our simulation results are compared to helium plasma experiments that did not produce fuzz. While the Xolotl predictions including bubble bursting are in quantitative agreement with high-flux MD simulations, the initial comparison to plasma exposure experiments at a flux on the order of 10 21 m –2 s –1 disagree by more than an order of magnitude, and in fact cannot reproduce the trends in helium retention with varying exposure temperature. Modifying the initial vacancy concentrations and helium cluster diffusion behavior in Xolotl leads to a reasonable agreement with the experimental observations, although the underlying physical explanation for these modifications remains unclear. The predicted helium content at experimentally relevant fluxes has been shown to be relatively insensitive to the parameters used in the bubble bursting model implemented in Xolotl, although these parameters have a larger influence at higher flux. As a result, more systematic comparisons between the modeling predictions with both experiments and MD simulation results is expected to improve the bubble bursting model in Xolotl in the future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

On benchmarking of simulations of particle transport in ITER

We present results of benchmarking of core particle transport simulations by a collection of codes widely used in transport modelling of tokamak plasmas. Our analysis includes formulation of transport equations, difference between electron and ion solvers, comparison of modules of the pellet and edge gas fuelling on the ITER baseline scenario. During the first phase of benchmarking we address the particle transport effects in the stationary phase. Firstly, simulations are performed with identical sources, sinks, transport coefficients, and boundary conditions prescribed in the flattop H-mode phase. The transformation of ion particle transport equations is introduced so to directly compare their results to electron transport solvers. Moreover, the pellet fuelling models are benchmarked in various conditions to evaluate the dependency of the pellet deposition on the pellet volume, injection side, pedestal and separatrix parameters. Thirdly, edge gas fuelling is benchmarked to assess sensitivities of source profile predictions to uncertainties in plasma conditions and detailed model assumptions. At the second phase, we address particle transport effects in the time-evolving plasma including the current ramp-up to the ramp-down phase. The ion and the electron solvers are benchmarked together. Differences between the simulation results of the solvers are investigated in terms of equilibrium, grid resolution, radial coordinate, radial grid distribution, and plasma volume evolution term. We found that the selection of the radial coordinate can yield prominent differences between the solvers mainly due to differences in the edge grid distribution. The simulations reveal that electron and ion solvers predict noticeably different density peaking for the same diffusion and pinch velocity while with the peaked profile of helium, expected in fusion reactors. The fuelling benchmarking demonstrates that gas puffing is not efficient for core fuelling in H-modes and density control should be done by the high field side pellet injection in contrast to present machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Beryllium-driven structural evolution at the divertor surface

Erosion of the beryllium first wall material in tokamak reactors has been shown to result in transport and deposition on the tungsten divertor. Experimental studies of beryllium implantation in tungsten indicate that mixed W–Be intermetallic deposits can form, which have lower melting temperatures than tungsten and can trap tritium at higher rates. To better understand the formation and growth rate of these intermetallics, we performed cumulative molecular dynamics (MD) simulations of both high and low energy beryllium deposition in tungsten. In both cases, a W–Be mixed material layer (MML) emerged at the surface within several nanoseconds, either through energetic implantation or a thermally-activated exchange mechanism, respectively. While some ordering of the material into intermetallics occurred, fully ordered structures did not emerge from the deposition simulations. Targeted MD simulations of the MML to further study the rate of Be diffusion and intermetallic growth rates indicate that for both cases, the gradual re-structuring of the material into an ordered intermetallic layer is beyond accessible MD time scales(≤1 μs). However, the rapid formation of the MML within nanoseconds indicates that beryllium deposition can influence other plasma species interactions at the surface and begin to alter the tungsten material properties. Therefore, beryllium deposition on the divertor surface, even in small amounts, is likely to cause significant changes in plasma-surface interactions and will need to be considered in future studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Monochromatic 2D K α Emission Images Revealing Short-Pulse Laser Isochoric Heating Mechanism

The rapid heating of a thin titanium foil by a high intensity, subpicosecond laser is studied by using a 2D narrow-band x-ray imaging and x-ray spectroscopy. Here, a novel monochromatic imaging diagnostic tuned to 4.51 keV Ti Kα was used to successfully visualize a significantly ionized area ( < Z > >17±1) of the solid density plasma to be within a ~35 μm diameter spot in the transverse direction and 2 μm in depth. The measurements and a 2D collisional particle-in-cell simulation reveal that, in the fast isochoric heating of solid foil by an intense laser light, such a high ionization state in solid titanium is achieved by thermal diffusion from the hot preplasma in a few picoseconds after the pulse ends. The shift of Kα and formation of a missing Kα cannot be explained with the present atomic physics model. The measured Kα image is reproduced only when a phenomenological model for the Kα shift with a threshold ionization of < Z > =17 is included. This work reveals how the ionization state and electron temperature of the isochorically heated nonequilibrium plasma are independently increased.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Computational discovery of fast interstitial oxygen conductors

New highly oxygen-active materials may enhance many energy-related technologies by enabling efficient oxygen-ion transport at lower temperatures, for example, below ~400 °C. Interstitial oxygen conductors have the potential to realize such performance but have received far less attention than vacancy-mediated conductors. Here, in this study, we combine physically motivated structure and property descriptors, ab initio simulations and experiments to demonstrate an approach to discover new fast interstitial oxygen conductors. Multiple new families were found, which adopt completely different structures from known oxygen conductors. From these families, we synthesized and studied oxygen kinetics in La 4 Mn 5 Si 4 O 22+δ , a representative member of the perrierite/chevkinite family. We found that La 4 Mn 5 Si 4 O 22+δ has higher oxygen-ion conductivity than the widely used yttria-stabilized ZrO 2 , and among the highest surface oxygen exchange rates at the intermediate temperature of known materials. The fast oxygen kinetics is the result of simultaneously active interstitial and interstitialcy diffusion pathways. We propose that the essential features for forming an effective interstitial oxygen conductor are the availability of electrons and structural flexibility, enabling a sufficient accessible volume. This work provides a powerful approach for understanding and discovering new interstitial oxygen conductors.

36 MATERIALS SCIENCE↗