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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effects of strain, disorder, and Coulomb screening on free-carrier mobility in doped cadmium oxide

Here, the interplay of stress, disorder, and Coulomb screening dictating the mobility of doped cadmium oxide (CdO) is examined using Raman spectroscopy to identify the mechanisms driving dopant incorporation and scattering within this emerging infrared optical material. Specifically, multi-wavelength Raman and UV-vis spectroscopies are combined with electrical Hall measurements on a series of yttrium (X = Y) and indium (X = In) doped X:CdO thin-films. Hall measurements confirm n-type doping and establish carrier concentrations and mobilities. Spectral fitting along the low-frequency Raman combination bands, especially the TA+TO(X) mode, reveals that the evolution of strain and disorder within the lattice as a function of dopant concentration is strongly correlated with mobility. Coupling between the electronic and lattice environments was examined through analysis of first- and second-order longitudinal–optical phonon–plasmon coupled modes that monotonically decrease in energy and asymmetrically broaden with increasing dopant concentration. By fitting these trends to an impurity-induced Fröhlich model for the Raman scattering intensity, exciton–phonon and exciton–impurity coupling factors are quantified. These coupling factors indicate a continual decrease in the amount of ionized impurity scattering with increasing dopant concentration and are not as well correlated with mobility. This shows that lattice strain and disorder are the primary determining factors for mobility in donor-doped CdO. In aggregate, the study confirms previously postulated defect equilibrium arguments for dopant incorporation in CdO while at the same time identifying paths for its further refinement.

42 ENGINEERING↗
DOE OSTI2022

A robust three-parameter reference curve for condensed phase materials

Many isothermal equations of state lead to numerical problems under tension conditions due to negative bulk modulus. We summarize the properties of four existing models and devise a continuous non-piecewise reference curve to address this issue. The final functional form contains three fitting parameters that are directly related to the bulk modulus and its pressure derivative at the reference state and at infinite pressures. We also include bounds that guarantee the monotonicity of its pressure derivative in all volume space. To demonstrate the qualitative features of each isotherm, we conduct calibrations against experimental data for cyclotetramethylene tetranitramine, magnesium oxide, gold, and platinum. Furthermore, pressure residuals and root mean square deviations show that the proposed functional form is capable of adequately fitting the data compared to other three-parameter models.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elucidating proximity magnetism through polarized neutron reflectometry and machine learning

Polarized neutron reflectometry is a powerful technique to interrogate the structures of multilayered magnetic materials with depth sensitivity and nanometer resolution. However, reflectometry profiles often inhabit a complicated objective function landscape using traditional fitting methods, posing a significant challenge for parameter retrieval. In this work, we develop a data-driven framework to recover the sample parameters from polarized neutron reflectometry data with minimal user intervention. We train a variational autoencoder to map reflectometry profiles with moderate experimental noise to an interpretable, low-dimensional space from which sample parameters can be extracted with high resolution. We apply our method to recover the scattering length density profiles of the topological insulator–ferromagnetic insulator heterostructure Bi2Se3/EuS exhibiting proximity magnetism in good agreement with the results of conventional fitting. We further analyze a more challenging reflectometry profile of the topological insulator–antiferromagnet heterostructure (Bi,Sb)2Te3/Cr2O3 and identify possible interfacial proximity magnetism in this material. We anticipate that the framework developed here can be applied to resolve hidden interfacial phenomena in a broad range of layered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Spatiotemporal measurements of striations in a glow discharge’s positive column using laser-collisional induced fluorescence

Here we have observed the behavior of striations caused by ionization waves propagating in low-pressure helium DC discharges using the non-invasive laser-collision induced fluorescence (LCIF) diagnostic. To achieve this, we developed an analytic fit of collisional radiative model (CRM) predictions to interpret the LCIF data and recover quantitative two-dimensional spatial maps of the electron density, n e , and the ratios of LCIF emission states that can be correlated with T e with the use of accurate distribution functions at localized positions within striated helium discharges at 500 mTorr, 750 mTorr, and 1 Torr. To our knowledge, these are the first spatiotemporal, laser-based, experimental measurements of n e in DC striations. The n e and 447:588 ratio distributions align closely with striation theory. Constriction of the positive column appears to occur with decreased gas pressure, as shown by the radial n e distribution. We identify a transition from a slow ionization wave to a fast ionization wave between 750 mTorr and 1 Torr. These experiments validate our analytic fit of n e , allowing the implementation of an LCIF diagnostic in helium without the need to develop a CRM.

42 ENGINEERING↗
DOE OSTI2022

Thermal conductivity tensor of γ and ε -hexanitrohexaazaisowurtzitane as a function of pressure and temperature

Using reverse non-equilibrium molecular dynamics simulations, we have determined the dependences on temperature and pressure of the thermal conductivity tensors for the monoclinic γ and ε polymorphs of hexanitrohexaazaisowurtzitane (HNIW or CL20). In this work, a recently developed non-reactive force field [X. Bidault and S. Chaudhuri, RSC Adv. 9, 39649–39661 (2019)], designed to study polymorphism and phase transitions in CL20, is employed. The effects of temperature and pressure are investigated between 200 and 500 K and up to 0.5 GPa for γ-CL20 and 2 GPa for ε-CL20. In order to obtain the full thermal conductivity tensor, $κ_{ij}$, for the monoclinic crystals, four distinct heat propagation directions are used. We find that $κ_{ij}$ for both polymorphs is more isotropic than for other energetic molecular crystals, including α- and γ-RDX, β-HMX, and PETN, with a maximum difference of 9.8% between orientations observed at 300 K and 0 GPa for γ-CL20 and a maximum difference of 4.8% for ε-CL20. The average thermal conductivity, $\bar{κ}$, of ε-CL20 is 6.4% larger than that of γ-CL20 at 300 K and 0 GPa. Analytic linear functions of the inverse temperature and the pressure are provided, which fit the data well and can be used to predict the thermal conductivity of both polymorphs for any orientation, pressure, and temperature in and around the fitting range. Our predictions agree reasonably well with the limited available experimental data, for which the polymorph type is unknown.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cobalt as a promising dopant for producing semi-insulating β-Ga 2 O 3 crystals: Charge state transition levels from experiment and theory

Optical absorption and photoconductivity measurements of Co-doped β-Ga 2 O 3 crystals reveal the photon energies of optically excited charge transfer between the Co related deep levels and the conduction or valence band. The corresponding photoionization cross sections are fitted by a phenomenological model considering electron–phonon coupling. The obtained fitting parameters: thermal ionization (zero-phonon transition) energy, Franck–Condon shift, and effective phonon energy are compared with corresponding values predicted by first principle calculations based on density functional theory. A (+/0) donor level ~0.85 eV above the valence band maximum and a (0/-) acceptor level ~2.1 eV below the conduction band minimum are consistently derived. Temperature-dependent electrical resistivity measurement at elevated temperatures (up to 1000 K) yields a thermal activation energy of 2.1 ± 0.1 eV, consistent with the position of the Co acceptor level. Furthermore, the results show that Co doping is promising for producing semi-insulating β-Ga 2 O 3 crystals.

Materials science↗
DOE OSTI2023

Deep-learning-aided extraction of optical constants in scanning near-field optical microscopy

Scanning near-field optical microscopy is one of the most effective techniques for spectroscopy of nanoscale systems. However, inferring optical constants from the measured near-field signal can be challenging because of a complicated and highly nonlinear interaction between the scanned probe and the sample. Conventional fitting methods applied to this problem often suffer from the lack of convergence or require human intervention. Here, we develop an alternative approach where the optical parameter extraction is automated by a deep learning network. The network provides an initial estimate that is subsequently refined by a traditional fitting algorithm. In conclusion, we show that this method demonstrates superior accuracy, stability against noise, and computational speed when applied to simulated near-field spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Utility of Shockley–Read–Hall analysis to extract defect properties from semiconductor minority carrier lifetime data

The semiconductor minority carrier lifetime contains information about several important material properties, including Shockley–Read–Hall defect levels/concentrations and radiative/Auger recombination rates, and the complex relationships between these parameters produce a non-trivial temperature-dependence of the measured lifetime. It is tempting to fit temperature-dependent lifetime data to extract the properties of the Shockley–Read–Hall recombination centers; however, without a priori knowledge of the distribution of the Shockley–Read–Hall states across the bandgap, this fit problem is under-constrained in most circumstances. Shockley–Read–Hall lifetime data are not well-suited for the extraction of Shockley–Read–Hall defect levels but can be used effectively to extract minority carrier recombination lifetimes. The minority carrier recombination lifetime is observed at temperatures below 100 K in a Si-doped n-type InGaAs/InAsSb superlattice, and deviation from its expected temperature-dependence indicates that the capture cross section of the defect associated with Si-doping has an activation energy of 1.5 meV or a characteristic temperature of 17 K. This lower temperature regime is also preferrable for the analysis of the physics of defect introduction with displacement-damage-generating particle irradiation.

Physics↗
DOE OSTI2023

Nonlocal suppression of Biermann battery magnetic-field generation for arbitrary atomic numbers and magnetization

The Biermann battery term of magnetohydrodynamics (MHD) generates a magnetic field where electron density gradients and electron temperature gradients are perpendicular to one another. Kinetic simulations and experiments have shown that the rate of magnetic-field generation is lower than Biermann when the electron mean free path becomes comparable to or greater than the temperature gradient scale length, known as the nonlocal regime. We investigate the nonlocal suppression of the Biermann term using simplified Fokker–Planck simulations covering a wide range of parameters. We provide the first fit for nonlocal Biermann suppression that has physically accurate behavior for small and large values of a suitable nonlocality parameter, valid for an arbitrary atomic number, and that includes the effect of magnetization on nonlocality. Lastly, the fit is intended to provide an approximate method to account for reduced magnetic-field generation in MHD codes and theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Sources of error and methods to improve accuracy in interface state density analysis using quasi-static capacitance–voltage measurements in wide bandgap semiconductors

Characterizing interface trap states in commercial wide bandgap devices using frequency-based measurements requires unconventionally high probing frequencies to account for both fast and slow traps associated with wide bandgap materials. The C - ψs technique has been suggested as a viable quasi-static method for determining the interface trap state densities in wide bandgap systems, but the results are shown to be susceptible to errors in the analysis procedure. Here this work explores the primary sources of errors present in the C - ψs technique using an analytical model that describes the apparent response for wide bandgap MOS capacitor devices. Measurement noise is shown to greatly impact the linear fitting routine of the 1/C$^{*2}_s$ vs Ψ s plot to calibrate the additive constant in the surface potential/gate voltage relationship, and an inexact knowledge of the oxide capacitance is also shown to impede interface trap state analysis near the band edge. In addition, a slight nonlinearity that is typically present throughout the 1/C$^{*2}_s$ vs Ψ s plot hinders the accurate estimation of interface trap densities, which is demonstrated for a fabricated n-SiC MOS capacitor device. Methods are suggested to improve quasi-static analysis, including a novel method to determine an approximate integration constant without relying on a linear fitting routine.

42 ENGINEERING↗
DOE OSTI2023

Prediction of hemiwicking dynamics in micropillar arrays

Dynamic hemiwicking behavior is observable in both nature and a wide range of industrial applications ranging from biomedical devices to thermal management. We present a semi-analytical modeling framework (without empirical fitting coefficients) to predict transient capillary-driven hemiwicking behavior of a liquid through a nano/microstructured surface, specifically a micropillar array. In our model framework, the liquid domain is discretized into micropillar unit cells to enable the time marching of the hemiwicking front. A simplified linear pressure drop is assumed along the hemiwicking length such that the local meniscus curvature, contact angle, and effective liquid height are determined at each time step in our transient model. This semi-analytical model is validated with experimental data from our own experiments and from published literature for different fluids. Our model predicts hemiwicking dynamics with <20% error over a broad range of micropillar geometries with height-to-pitch ratio ranging between ≈0.34 and 6.7 and diameter-to-pitch ratio in the range of ≈0.25–0.7 and without any fitting parameters. For lower diameter-to-pitch ratio data points related to sparse micropillar array arrangements, we suggest modifications to the semi-analytical model. This work sheds light on complex and dynamic solid–liquid–vapor interfacial interactions which could serve as a guide for the design of textured surfaces for wicking enhancement in multi-phase thermal and mass transport technologies and applications.

Mechanics↗
DOE OSTI2023

The equations of state of statically compressed palladium and rhodium

Here, the pressure–volume equations of state of palladium and rhodium statically compressed in neon are presented. Vinet fits give parameters for palladium: V0=58.678(73) Å 3 , B 0 =189.3(30) GPa, B' 0 =5.473(63), and rhodium: V 0 =55.062(63) Å3, B 0 =241.3(65) GPa, B' 0 =5.34(24). Both metals are observed to react with hydrocarbons under pressure to form hydrides. Existing equations of state are discussed with regard to potential inadvertent hydrogen contamination as a source for discrepancies and anomalous fitted parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling backgrounds for the majorana demonstrator

The MAJORANA DEMONSTRATOR is a neutrinoless double-beta decay (0?ß ß ) experiment containing ~30 kg of p-type point contact germanium detectors enriched to 88% in 76Ge and ~14 kg of natural germanium detectors. The detectors are housed in two electroformed copper cryostats and surrounded by a graded passive shield with active muon veto. An extensive radioassay campaign was performed prior to installation to insure the use of ultra-clean materials. The DEMONSTRATOR achieved one of the lowest background rates in the region of the 0?ß ß Q-value, 15.7 ± 1.4 cts/(FWHM t y) from the low-background configuration spanning most of the 64.5 kg-yr active exposure. Nevertheless this background rate is a factor of five higher than the projected background rate. This discrepancy arises from an excess of events from the 232Th decay chain. Background model fits aim to understand this deviation from assay-based projections, potentially determine the source(s) of observed backgrounds, and allow a precision measurement of the two-neutrino double-beta decay half-life. The fits agree with earlier simulation studies, which indicate the origin of the 232Th excess is not from a near-detector component and have informed design decisions for the next-generation LEGEND experiment. Recent findings have narrowed the suspected locations for the excess activity, motivating a final simulation and assay campaign to complete the background model.

Haufe, Christopher R.↗
DOE OSTI2024

Wavelength modulation laser-induced fluorescence for plasma characterization

Laser-Induced Fluorescence (LIF) spectroscopy is an essential tool for probing ion and atom velocity distribution functions (VDFs) in complex plasmas. VDFs carry information about the kinetic properties of species that is critical for plasma characterization. Accurate interpretation of these functions is challenging due to factors such as multicomponent distributions, broadening effects, and background emissions. Our research investigates the use of Wavelength Modulation (WM) LIF to enhance the sensitivity of VDF measurements. Unlike standard Amplitude Modulation (AM) methods, WM–LIF measures the derivative of the LIF signal. This approach makes variations in VDF shape more pronounced. VDF measurements with WM–LIF were investigated with both numerical modeling and experimental measurements. The developed model enables the generation of both WM and AM signals, facilitating comparative analysis of fitting outcomes. Experiments were conducted in a weakly collisional argon plasma with magnetized electrons and non-magnetized ions. Measurements of the argon ion VDFs employed a narrow-band tunable diode laser, which scanned the 4p 4 D 7/2 –3d 4 F 9/2 transition centered at 664.553 nm in vacuum. A lock-in amplifier detected the second harmonic WM signal, which was generated by modulating the laser wavelength with an externally controlled piezo-driven mirror of the diode laser. Finally, our findings indicate that the WM–LIF signal is more sensitive to fitting parameters, allowing for better identification of VDF parameters such as the number of distribution components, their temperatures, and velocities. In addition, WM–LIF can serve as an independent method to verify AM measurements and is particularly beneficial in environments with substantial light noise or background emissions, such as those involving thermionic cathodes and reflective surfaces.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Rapid subsurface analysis of frequency-domain thermoreflectance images with K-means clustering

K-means clustering analysis is applied to frequency-domain thermoreflectance (FDTR) hyperspectral image data to rapidly screen the spatial distribution of thermophysical properties at material interfaces. Performing FDTR while raster scanning a sample consisting of 8.6 μm of doped-silicon (Si) bonded to a doped-Si substrate identifies spatial variation in the subsurface bond quality. Routine thermal analysis at select pixels quantifies this variation in bond quality and allows assignment of bonded, partially bonded, and unbonded regions. Performing this same routine thermal analysis across the entire map, however, becomes too computationally demanding for rapid screening of bond quality. To address this, K-means clustering was used to reduce the dimensionality of the dataset from more than 20 000 pixel spectra to just K = 3 component spectra. The three component spectra were then used to express every pixel in the image through a least-squares minimized linear combination providing continuous interpolation between the components across spatially varying features, e.g., bonded to unbonded transition regions. Fitting the component spectra to the thermal model, thermal properties for each K cluster are extracted and then distributed according to the weighting established by the regressed linear combination. Thermophysical property maps are then constructed and capture significant variation in bond quality over 25 μm length scales. The use of K-means clustering to achieve these thermal property maps results in a 74-fold speed improvement over explicit fitting of every pixel.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Increased accuracy and signal-to-noise ratio through recent improvements in infra-red video bolometer fabrication and calibration

The infra-red video bolometer (IRVB) is a diagnostic equipped with an infra-red camera that measures the total radiated power in thousands of lines of sight within a large field of view. Recently validated in MAST-U [Fderici et al., Rev. Sci. Instrum. 94, 033502 (2023)], it offers a high spatial resolution map of the radiated power in the divertor region, where large gradients are expected. The IRVB’s sensing element comprises a thin layer of high Z absorbing material, typically platinum, usually coated with carbon to reduce reflections [Peterson et al., Rev. Sci. Instrum. 79, 10E301 (2008)].Here, the possibility of using a relatively inert material such as titanium, is explored that can be produced in layers up to 1 μm compared to 2.5 μm for Pt and then coat it with Pt of the desired thickness (0.3 μm per side here) and carbon. This leads to a higher temperature signal (about 3 times) and better spatial resolution (about 4 times), resulting in higher accuracy in the measured power [Peterson et al., Rev. Sci. Instrum. 79, 10E301 (2008)]. This assembly is also expected to improve foil uniformity, as the Pt layer is obtained via deposition rather than mechanical processes [Mukai et al., Rev. Sci. Instrum. 87, 2014 (2016)].Given its multi-material composition, measuring the thermal properties of the foil assembly is vital. Various methods using a calibrated laser as a heat source have been developed, analyzing the temperature profile shape [Sano et al., Plasma and Fusion Res. 7, 2405039 (2012)] and [Mukai et al., Rev. Sci. Instrum. 89, 10E114 (2018)] or fitting the calculated laser power for different intensities and frequencies [Fderici et al., Rev. Sci. Instrum. 94, 033502 (2023)]. Here, a simpler approach is presented, which relies on analyzing the separate components of the foil heat equation for a single laser exposure in a given area. This can then be iterated over the entire foil to capture local deviations.

Magnetic Fusion Energy↗
DOE OSTI2025

Continuum shock mixture models for Ni+Al multilayers: Individual layers and bulk equations of state

Continuum shock mixture models are reviewed and applied to determine the equations of state for five different compositions of Ni x Al y ⁠, as well as bulk Ni+Al reactive multilayers, by combining the fundamental property data for elemental nickel and aluminum. From the literature, we down-select and evaluate two analytical models for the mixture Hugoniot, i.e., the well-known method of kinetic energy averaging (KEA) and a recent model proposed by Jordan and Baer [J. Appl. Phys. 111, 083516 (2012)]. Fundamentally, the former method assumes pressure equilibrium, whereas the latter assumes a common particle velocity and mixture sound speed from compressible two-phase cavitating flows. Additionally, we construct thermodynamically complete equations of state by fitting Einstein oscillator series models for the specific heat at constant volume. Finally, the solid solution approximation is invoked for intermetallic compositions, which are not strictly physical mixtures. Overall, the KEA model provides a better fit to the available Ni x Al y and Ni+Al multilayer shock compression data; however, there are combinations of material properties where the performance of these two models is thought to be reversed. Moreover, the results of this work include the first analytical solution of Jordan–Baer that does not require numerical root finding, as well as proposed modifications to the Einstein oscillator series to incorporate some effects of local pressure–temperature equilibrium and reaction–diffusion. Future work is planned that will use these equations of state in mesoscale simulations to study shock-induced reaction in Ni+Al multilayers, and the intended application is illustrated with a brief 2D hydrocode example.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sequential spectral line analysis for accurate density and temperature diagnosis of laboratory opacity measurements

The accuracy of iron opacity calculated in stellar interiors has been questioned since the discovery of the “solar problem” and the discrepancies between the measured and modeled iron opacity reported in 2015. Experimental opacity benchmarks require accurate temperature and density measurements, which were inferred by analyzing tracer magnesium spectra in those experiments. Could the observed discrepancy be explained by insufficient accuracy in the inferred temperature, density, and their uncertainties? Previous analyses may have yielded biased results due to three limitations: (1) simultaneous multi-line fitting, (2) approximations in line-shape models, and (3) exclusion of certain spectral lines due to insufficient background characterization. Notably, the first issue is a common concern for many inversion methods, including Bayesian inferences. We present a refined analysis method that overcomes these limitations, applied to three categories of iron opacity experiments (Anchor 1, 2, and 3). In particular, the sequential fitting method yields unbiased results with more realistic uncertainties by accounting for line inconsistencies in the parameter uncertainties. The average electron temperature and density values are 162 ± 6 eV and (7.0 ± 1.9) × 10 21 cm −3 for six Anchor 1 experiments, 189 ± 7 eV and (3.4 ± 0.3) × 10 22 cm −3 for 21 Anchor 2 experiments, and 201 ± 6 eV and (4.8 ± 1.1) × 10 22 cm −3 for nine Anchor 3 experiments. These results show ∼4% temperature and ∼20% density reproducibility over a decade, which also aligns with the inferred parameter uncertainties. In conclusion, the resulting temperature and density uncertainties lead to a quasi-continuum iron opacity variation of ±4%–7% for wavelengths below 9.5 Å, which is insufficient to explain the significant model-data discrepancies reported in 2015.

Absorption spectroscopy↗