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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of aspect ratio on plasma response to resonant magnetic perturbations in tokamak devices

A systematic numerical study is carried out, computing and comparing the plasma response to the resonant magnetic perturbation (RMP) field, applied for controlling edge localized modes (ELMs), in a series of tokamak plasmas with varying aspect ratio and utilizing the MARS-F code. The aspect ratio is scanned either by varying the plasma major radius at a fixed minor radius or by varying the latter while fixing the former. Both approaches yield similar results when compared in terms of quantities with proper normalizations. In general, a non-monotonic dependence of the resonant response field (normalized by the vacuum counterpart) near the plasma edge is found with varying aspect ratio, indicating that a given ELM control coil current configuration strongly favors plasmas with a certain aspect ratio. This optimal aspect ratio, on the other hand, depends on the toroidal as well as poloidal (i.e., coil phasing) spectra of the applied RMP field. The equilibrium (edge) safety factor, the plasma shape, and the plasma toroidal flow are all fixed to ensure that the effects identified here are predominantly due to the plasma aspect ratio.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water

The fundamental understanding of intermolecular interactions of ionic liquids (ILs) with water is essential in predicting IL–water thermodynamic properties. In this study, intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium [DMIM]+ cation and nitrate [NO 3 ] – anion with water, employing quantum mechanics and molecular dynamics simulations. Molecular dynamics simulations were performed using a revised multipolar polarizable force field. The effect of water on ionic liquids was evaluated in terms of thermodynamic and dynamic properties. Thermodynamic properties included liquid densities ρ, excess molar volumes ΔV E , and liquid structures g(r)⁠. Dynamic properties included self-diffusion coefficients D of mixture constituents as a function of water concentration. The density of ionic liquid–water mixtures monotonically decrease with increasing concentration of water. A negative excess volume was obtained for low and high water concentrations, demonstrating strong intermolecular interactions of water with ionic liquid components. Liquid structures of ionic liquid–water mixtures revealed a tendency for anions to interact with cations at shorter intermolecular distances when the water concentration is increased. Diffusion rates were found to increase for all mixture components with increase in the fraction of water. A significant change in the diffusion rate was found at ~0.3 weight fraction of water. However, the water self-diffusion coefficient was dominant at all concentrations. Furthermore, the ratio of water/anion and anion/cation self-diffusion coefficients was found to decrease linearly with increasing concentration of water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polarization-induced 2D electron gases in N-polar AlGaN/AlN heterostructures on single-crystal AlN substrates

Polarization-induced carriers play an important role in achieving high electrical conductivity in ultrawide bandgap semiconductor AlGaN, which is essential for various applications ranging from radio frequency and power electronics to deep UV photonics. Despite significant scientific and technological interest, studies on polarization-induced carriers in N-polar AlGaN are rare. We report the observation and properties of polarization-induced two-dimensional electron gases (2DEGs) in N-polar AlGaN/AlN heterostructures on single-crystal AlN substrates by systematically varying the Al content in the 8 nm top layers from x = 0 to x = 0.6, spanning energy bandgaps from 3.56 to 4.77 eV. The 2DEG density drops monotonically with increasing Al content, from 3.8 × 1013/cm2 in the GaN channel, down to no measurable conductivity for x = 0.6. Alloy scattering limits the 2DEG mobility to below 50 cm2/V s for x = 0.49. These results provide valuable insights for designing N-polar AlGaN channel high electron mobility transistors on AlN for extreme electronics at high voltages and high temperatures, and for UV photonic devices.

Physics↗
DOE OSTI2023

Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks

We generalize a microscopic statistical mechanical theory of the activated dynamics of dilute spherical penetrants in glass-forming liquids to study the influence of crosslinking in polymer networks on the penetrant relaxation time and diffusivity over a wide range of temperature and crosslink fraction (f n ). Our calculations are relevant to recent experimental studies of a nm-sized molecule diffusing in poly-(n-butyl methacrylate) networks. The theory predicts the penetrant relaxation time increases exponentially with the glass transition temperature, T g (f n ), which grows roughly linearly with the square root of fn due to the coupling of local hopping to longer-range collective elasticity. Moreover, T g is also found to be proportional to a geometric confinement parameter defined as the ratio of the penetrant diameter to the mean network mesh size. The decoupling ratio of the penetrant and Kuhn segment alpha times displays a complex non-monotonic dependence on f n and temperature that is well collapsed based on the variable T g (f n )/T. A model for the penetrant diffusion constant that combines activated relaxation and entropic mesh confinement is proposed, which results in a significantly stronger suppression of mass transport with degree of effective supercooling than predicted for the penetrant alpha time. Furthermore, this behavior corresponds to a new network-based type of “decoupling” of diffusion and relaxation. In contrast to the diffusion of larger nanoparticles in high temperature rubbery networks, our analysis in the supercooled regime suggests that for the penetrants studied the mesh confinement effects are of secondary importance relative to the consequences of crosslink-induced slowing down of activated hopping of glassy physics origin.

Chemistry↗
DOE OSTI2023

Large ordered moment with strong easy-plane anisotropy and vortex-domain pattern in the kagome ferromagnet Fe 3 Sn

We report the magnetic anisotropy of kagome bilayer ferromagnet Fe 3 Sn probed by the bulk magnetometry and magnetic force microscopy (MFM) on high-quality single crystals. The dependence of magnetization on the orientation of the external magnetic field reveals strong easyplane magnetocrystalline anisotropy and anisotropy of the saturation magnetization. The leading magnetocrystalline anisotropy constant shows a monotonous increase from $\mathrm{K_1$≈ –1.0 \times 10^6 J/m^3}$ at 300 K to $\mathrm{–1.3 \times 10^6 J/m^3}$ at 2 K. Our ab initio electronic structure calculations yield the value of total magnetic moment of 7.1$μ_Β$/$f.u.$ and a magnetocrystalline anisotropy energy density of –0.57 $\mathrm{meV/}$$f.u.$ $\mathrm{(–1.62 \times 10^6J/m^3)}$ both being in reasonable agreement with the experimental values. The MFM imaging reveals micrometer-scale magnetic vortices with weakly pinned cores that vanish at the saturation field of ~3T applied perpendicular to the kagome plane. The observed vortex-domain structure is well reproduced by the micromagnetic simulations, using the experimentally determined value of the anisotropy and exchange stiffness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Nanorod length-dependent photodriven H2 production in 1D CdS–Pt heterostructures

Colloidal quantum confined semiconductor-metal heterostructures are promising candidates for solar energy conversion because their light absorbing semiconductor and catalytic components can be independently tuned and optimized. Although the light-to-hydrogen efficiencies of such systems have shown interesting dependences on the morphologies of the semiconductor and metal domains, the mechanisms of such dependences are poorly understood. Here, we use Pt tipped 0D CdS quantum dots (with ∼4.6 nm diameter) and 1D CdS nanorods (of ∼13.8, 27.8, 66.6, and 88.9 nm average rod lengths) as a model system to study the distance-dependence of charge separation and charge recombination times and their impacts on photo-driven H2 production. The H2 generation quantum efficiency increases from 0.2% ± 0.0% in quantum dots to 28.9% ± 0.4% at a rod length of 28 nm and shows negligible changes at longer rod lengths. The half-life time of electron transfer from CdS to Pt increases monotonically with rod length, from 0.7 ± 0.1 in quantum dots to 170.2 ± 29.5 ps in the longest rods, corresponding to a slight decrease in electron transfer quantum efficiency from 92% to 81%. The amplitude-weighted average lifetime of charge recombination of the electron in Pt with the hole in CdS increases from 4.7 ± 0.4 µs in quantum dots to 149 ± 34 µs in 28 nm nanorods, and the lifetime does not increase further in longer rods, resembling the trend in the observed H2 generation quantum efficiency. Our result suggests that the competition of the charge recombination process with the hole removal by the sacrificial electron donor plays a dominant role in the observed nanorod length dependent overall light driven H2 generation quantum efficiency.

Chemistry↗
DOE OSTI2023

Identification and characterization of deep nitrogen acceptors in β-Ga 2 O 3 using defect spectroscopies

The ability to achieve highly resistive beta-phase gallium oxide (β-Ga 2 O 3 ) layers and substrates is critical for β-Ga 2 O 3 high voltage and RF devices. To date, the most common approach involves doping with iron (Fe), which generates a moderately deep acceptor-like defect state located at E C -0.8 eV in the β-Ga 2 O 3 bandgap. Recently, there has been growing interest in alternative acceptors, such as magnesium (Mg) and nitrogen (N), due to their predicted deeper energy levels, which could avoid inadvertent charge modulation during device operation. In this work, a systematic study that makes direct correlations between the introduction of N using ion implantation and the observation of a newly observed deep level at E C -2.9 eV detected by deep-level optical spectroscopy (DLOS) is presented. The concentration of this state displayed a monotonic dependence with N concentration over a range of implant conditions, as confirmed by secondary ion mass spectrometry (SIMS). With a near 1:1 match in absolute N and E C -2.9 eV trap concentrations from SIMS and DLOS, respectively, which also matched the measured removal of free electrons from capacitance-voltage studies, this indicates that N contributes a very efficiently incorporated compensating defect. Density functional theory calculations confirm the assignment of this state to be an N (0/-1) acceptor with a configuration of N occupying the oxygen site III [N O(III) ]. The near ideal efficiency for this state to compensate free electrons and its location toward the midgap region of the β-Ga 2 O 3 bandgap demonstrates the potential of N doping as a promising approach for producing semi-insulating β-Ga 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Current fluctuations and domain depinning in quasi-two-dimensional charge-density-wave 1 T -TaS 2 thin films

We investigated the temperature dependence of the current fluctuations in thin films of the quasi-two-dimensional 1T-TaS 2 van der Waals material. The current fluctuations, determined from the derivative current–voltage characteristics of two-terminal 1T-TaS 2 devices, appear prominently at the electric fields that correspond to the transitions between various charge-density-wave macroscopic quantum condensate phases and at the onset of the depinning of the charge density wave domains. The depinning threshold field, ED, monotonically increases with decreasing temperature within the nearly commensurate charge-density-wave phase. The ED value increases with the decreasing 1T-TaS 2 film thickness, revealing the surface pinning of the charge density waves. Our analysis suggests that the domain depinning is pronounced in the nearly commensurate phase. It is induced by the electric field but facilitated by local heating. Furthermore, the measured trends for ED of the domain depinning are important for understanding the physics of charge density waves in quasi-two-dimensional crystals and for developing electronic devices based on this type of quantum materials.

2D materials↗
DOE OSTI2023

X-ray continuum spectroscopy of inertial confinement fusion implosions at the National Ignition Facility

A methodology for measuring x-ray continuum spectra of inertial confinement fusion (ICF) implosions is described. The method relies on the use of ConSpec, a high-throughput spectrometer using a highly annealed pyrolytic graphite crystal , which measures the spectra in the ≃20–30 keV range. Due to its conical shape, the crystal is sagittally focusing a Bragg-reflected x-ray spectrum into a line, which enhances the recorded x-ray emission signal above the high neutron-induced background accompanying ICF implosions at the National Ignition Facility. To improve the overall measurement accuracy, the sensitivity of the spectrometer measured in an off-line x-ray laboratory setting was revised. The error analysis was expanded to include the accuracy of the off-line measurements, the effect of the neutron-induced background, as well as the influence of possible errors in alignment of the instrument to the ICF target. Here we demonstrate how the improved methodology is applied in the analysis of ConSpec data with examples of a relatively low-neutron-yield implosion using a tritium–hydrogen–deuterium mix as a fuel and a high-yield deuterium–tritium (DT) implosion producing high level of the background. In both cases, the shape of the measured spectrum agrees with the exponentially decaying spectral shape of bremsstrahlung emission to within ±10%. In the case of the high-yield DT experiment, non-monotonic deviations slightly exceeding the measurement uncertainties are observed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Divertor turbulent transport in the single null and snowflake in the TCV tokamak

The relative importance of divertor radial turbulent particle fluxes is considered by comparing it against the fluxes in the main-chamber outer midplane (OMP) in a variety of conditions and divertor geometries in the tokamak à configuration variable. Within the first power falloff length, the radial turbulent fluxes in the leg of the outer divertor are consistently found to be small, and about 1/5th the magnitude measured at the OMP. In a low-density single null divertor, magnetic shear is found to play a strong role in isolating the main-chamber turbulence from the divertor. The snowflake divertor is purported to have turbulence-enhancing properties in the volume between the two X-points but was instead found to further reduce the divertor turbulent fluxes compared to the single null. Depending on the collisionality, the electric field fluctuations and radial turbulent fluxes were higher near the X-point than at the outer midplane, which is likely due to the binormal compression of the flux bundles consistent with analytical models of the resistive X-point mode. Density and potential fluctuation amplitudes decrease monotonically with distance from the OMP with a slope that depends on collisionality.

Physics↗
DOE OSTI2023

Mitigation of resistive drift wave and ion temperature gradient instabilities by velocity shear

The effects of velocity shear on the resistive drift wave instability in the non-adiabatic limit and the toroidal ion temperature gradient instability are investigated for a plasma of inhomogeneous density/ion temperature, respectively. For the resistive drift wave, we find that the instability growth rate decreases monotonically with increasing magnitude of shear, but we find that complete stabilization is impossible. For the ion temperature gradient instability, we find that the standard WKB approximation is insufficient to describe the full behavior of the instability, and that an analysis of the localized eigenmode problem reveals two separate unstable solutions, which the WKB approximation does not predict. The impact of flow shear on these two new unstable solutions is discussed. In both resistive drift wave and ion temperature gradient instabilities, the sheared flow causes a shifting, tilting, and sharpening of the electrostatic potential eddies.

Physics↗
DOE OSTI2023

A room temperature exchange bias effect caused by the coexisting martensitic phase structures in Ni50Mn38Sb12−xGax polycrystalline Heusler alloys

The exchange bias effect is the physical cornerstone of applications, such as spin valves, ultra-high-density data storage, and magnetic tunnel junctions. This work studied the room temperature exchange bias effect by constructing a Ni50Mn38Sb12−xGax alloy system with coexisting martensitic phase structures. The study found that the exchange bias effect shows a non-monotonic change with the variation of Ga composition at 300 K, and an obvious room temperature exchange bias effect appears in the alloys with coexisting phase structures of 4O and L10, which is due to the strong exchange coupling between ferromagnetic and antiferromagnetic. Further research on the exchange bias effect and temperature shows that the blocking temperature is 420 K, and the exchange bias can stably exist in a temperature range of ∼200 K around room temperature. This work provides a method to engineer exchange bias effects at room temperature.

Physics↗
DOE OSTI2024

Robust unfolding of MeV x-ray spectra from filter stack spectrometer data

Here, we present an inversion method capable of robustly unfolding MeV x-ray spectra from filter stack spectrometer (FSS) data without requiring an a priori specification of a spectral shape or arbitrary termination of the algorithm. Our inversion method is based upon the perturbative minimization (PM) algorithm, which has previously been shown to be capable of unfolding x-ray transmission data, albeit for a limited regime in which the x-ray mass attenuation coefficient of the filter material increases monotonically with x-ray energy. Our inversion method improves upon the PM algorithm through regular smoothing of the candidate spectrum and by adding stochasticity to the search. With these additions, the inversion method does not require a physics model for an initial guess, fitting, or user-selected termination of the search. Instead, the only assumption made by the inversion method is that the x-ray spectrum should be near a smooth curve. Testing with synthetic data shows that the inversion method can successfully recover the primary large-scale features of MeV x-ray spectra, including the number of x-rays in energy bins of several-MeV widths to within 10%. Fine-scale features, however, are more difficult to recover accurately. Examples of unfolding experimental FSS data obtained at the Texas Petawatt Laser Facility and the OMEGA EP laser facility are also presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Physical origin of enhanced electrical conduction in aluminum-graphene composites

In this study, the electronic and transport properties of aluminum-graphene composite materials were investigated using the ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the face-centered aluminum (111) surface relaxes in a nearly ideal registry with graphene, resulting in a remarkably continuous interface structure. The Kubo–Greenwood formula and space-projected conductivity were employed to study electronic conduction in aluminum single- and double-layer graphene-aluminum composite models. The electronic density of states at the Fermi level is enhanced by the graphene for certain aluminum–graphene interfaces, thus improving electronic conductivity. In double-layer graphene composites, conductivity varies non-monotonically with temperature, showing an increase between 300 and 400 K at short aluminum-graphene distances, unlike the consistent decrease in single-layer composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of carbon concentration on the local atomic structure of amorphous GST

Ge-Sb-Te (GST) alloys are leading phase-change materials for data storage due to the fast phase transition between amorphous and crystalline states. Ongoing research aims at improving the stability of the amorphous phase to improve retention. This can be accomplished by the introduction of carbon as a dopant to Ge 2 Sb 2 Te 5 , which is known to alter the short- and mid-range structure of the amorphous phase and form covalently bonded C clusters, both of which hinder crystallization. The relative importance of these processes as a function of C concentration is not known. Here we used molecular dynamics simulation based on density functional theory to study how carbon doping affects the atomic structure of GST-C. Carbon doping results in an increase in tetrahedral coordination, especially of Ge atoms, and this is known to stabilize the amorphous phase. We observe an unexpected, non-monotonous trend in the number of tetrahedral bonded Ge with the amount of carbon doping. Our simulations show an increase in the number of tetrahedral bonded Ge up to 5 at.% C, after which the number saturates and begins to decrease above 14 at.% C. The carbon atoms aggregate into clusters, mostly in the form of chains and graphene flakes, leaving less carbon to disrupt the GST matrix at higher carbon concentrations. Different degrees of carbon clustering can explain divergent experimental results for recrystallization temperature for carbon doped GST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Mechanically activated and deactivated ion transport across nanopores with heterogeneous surface charge distributions

To mimic the intricate and adaptive functionalities of biological ion channels, electrohydrodynamic ion transport has been studied extensively, albeit mostly, across uniformly charged nanochannels. Here, we analyze the ion transport under coupled electric field and pressure across heterogeneously charged nanopores with oppositely charged sections on their lateral surface. We only consider such pores with symmetric hourglass-like and cylindrical shapes to focus on the effects of the non-uniform surface charge distribution. Finite-element simulations of a continuum model demonstrate that a pressure applied in either direction of the pore-axis equally suppresses or amplifies the ionic conductance, depending on the electric field polarity, by distorting the quasi-static distribution of ions in the pore. The resulting anomalous mechanical deactivation and activation of ionic current under opposite voltage biases exhibit the functional modularity of our setup, while their intensities are highly tunable, substantially greater than those of analogous behaviors in other nanochannels, and fundamentally correlated to ionic current rectification (ICR) in our pores. A detailed study of ICR subsequently reveals its counterintuitive non-monotonous variations, in the pores, with the magnitude of applied voltage and the pore length, that can help optimize their diode-like behavior. We further illustrate that while the hourglass-shaped nanopores yield the more efficient mechanical suppressors of ion transport, their cylindrical analogs are the superior rectifiers and mechanical amplifiers of ion conduction. Therefore, this article provides a blueprint for the strategic design of nanofluidic circuits to attain a robust, modular, and tunable control of ion transport under external electrical and mechanical stimuli.

Physics↗
DOE OSTI2024

Anomalous transport of multi-species edge plasma with the generalized Hasegawa–Wakatani model and the FLR effects

Anomalous transport of multi-species plasma is considered with the generalized Hasegawa–Wakatani model [A. R. Knyazev and S. I. Krasheninnikov, Phys. Plasmas 31, 012502 (2024)] further extended to incorporate the Finite Larmor Radius (FLR) effects. By introducing the “associated” enstrophy, it is shown that with no FLR effects (where anomalous transport of all ion species is described as a transport of passive scalars in the turbulent fields of the electrostatic potential and electron density fluctuations) the fluctuating densities of ion species converge to the state where they are linearly proportional to electron density and vorticity fluctuations, which confirm previous numerical findings of [A. R. Knyazev and S. I. Krasheninnikov, Phys. Plasmas 31, 012502 (2024)]. However, in contrast to the “cold” ion approximation, with the FLR effects included, both the plasma turbulence and the dynamics of all ion species become interconnected. Therefore, for simplicity, the FLR effects in this work were considered only for a small “trace” impurity fraction. It is found that for light (neon) “trace” impurity, the FLR effects reduce both anomalous flux and density fluctuations. However, for heavy (tungsten) “trace” impurity, the FLR effects exhibit non-monotonic impact on anomalous transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Tetrahedral liquids exhibit intriguing thermodynamic and transport properties because of the various ways tetrahedra can be packed and connected. Recently, an unusual temperature dependence of the stretching exponent β in a model tetrahedral liquid ZnCl 2 from T m + 85 K to T m + 35 K has been reported using neutron-spin echo spectroscopy. This discovery stands in sharp contrast to other glass-forming liquids. In this study, we conducted neural network force field driven molecular dynamic simulations of ZnCl 2 . We found a non-monotonic temperature dependence of β from liquid to supercooled liquid temperatures. Further structural decomposition and dynamic analysis suggest that this unusual dynamic behavior is a result of the competition between the decrease in the diversity of tetrahedra motifs (structural heterogeneity) and the increase in glassy dynamic heterogeneity. Furthermore, this result may contribute to new understandings of the structural relaxation of other network liquids.

36 MATERIALS SCIENCE↗