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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Explaining an unusual electromigration behavior—A comprehensive experimental and theoretical analysis using finite element method

In metallic interconnects, it is generally assumed that electromigration (EM) failure location is independent of the applied electrical current and always occurs at the highest-current-density area. Our experiments show otherwise. We designed an Al interconnect that alters its failure location by only varying the applied current density. The failure occurs near the high for a current above 2 × 10 7 A/cm 2 , but at a location with 59% of the maximum for lower current densities. Thermoreflectance thermal imaging is employed to gather time-dependent high-resolution spatial temperature distributions of the Al interconnect during EM. More importantly, we propose a computationally inexpensive 2D finite element method that tracks EM evolution in time and matches well with the observations from different experimental conditions. A detailed analysis covering the major driving forces of EM is carried out to understand the complex physics behind EM. The atomic depletion rate contributed by each force is quantitatively studied. By examining the results from every tested experimental condition, the model reveals that the temperature gradient is the key reason causing atomic depletion near the failure location. Graphical illustrations and qualitative analysis are provided to intuitively show the key findings of our work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The ultrahigh pressure stability of silver: An experimental and theoretical study

We measured the atomic volume of Ag in a toroidal diamond anvil cell to a maximum pressure of 416 GPa and calculated the atomic volume and elastic constants of Ag up to 750 and 460 GPa, respectively. Our density functional theory calculations at 0 K utilize an all-electron fully relativistic method and agree well with our volume measurements, particularly at pressures above ~75 GPa. In this work, we corrected our experimental results for non-hydrostaticity using a line shift analysis, and the resulting Vinet equation of state (EOS) parameters are reported. We find that the uniaxial stress sustained by Ag increases linearly up to 4.5 GPa at a pressure of 416 GPa. Our experimental results indicate that the fcc structure of Ag remains stable to at least 416 GPa at room temperature. Our theoretical results show that C44 increases as pressure increases and reaches a maximum at ~100 GPa above which it begins to decrease, a sign that the fcc structure of Ag is becoming unstable, and at V/V 0 = 0.30, the bcc structure is lower in energy than fcc.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental methods for laboratory measurements of helium spectral line broadening in white dwarf photospheres

White Dwarf (WD) stars are the most common stellar remnant in the universe. WDs usually have a hydrogen or helium atmosphere, and helium WD (called DB) spectra can be used to solve outstanding problems in stellar and galactic evolution. DB origins, which are still a mystery, must be known to solve these problems. DB masses are crucial for discriminating between different proposed DB evolutionary hypotheses. Current DB mass determination methods deliver conflicting results. The spectroscopic mass determination method relies on line broadening models that have not been validated at DB atmosphere conditions. We performed helium benchmark experiments using the White Dwarf Photosphere Experiment (WDPE) platform at Sandia National Laboratories' Z-machine that aims to study He line broadening at DB conditions. Using hydrogen/helium mixture plasmas allows investigating the importance of He Stark and van der Waals broadening simultaneously. Accurate experimental data reduction methods are essential to test these line-broadening theories. In this paper, we present data calibration methods for these benchmark He line shape experiments. We give a detailed account of data processing, spectral power calibrations, and instrument broadening measurements. Uncertainties for each data calibration step are also derived. We demonstrate that our experiments meet all benchmark experiment accuracy requirements: WDPE wavelength uncertainties are <1 Å, spectral powers can be determined to within 15%, densities are accurate at the 20% level, and instrumental broadening can be measured with 20% accuracy. Fulfilling these stringent requirements enables WDPE experimental data to provide physically meaningful conclusions about line broadening at DB conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental–theoretical study

Linearly polarized synchrotron radiation has been used to record polarization dependent valence shell photoelectron spectra of imidazole in the photon energy range 21–100 eV. These have allowed the photoelectron angular distributions, as characterized by the anisotropy parameter β, and the electronic state intensity branching ratios to be determined. Complementing these experimental data, theoretical photoionization partial cross sections and β-parameters have been calculated for the outer valence shell orbitals. The assignment of the structure appearing in the experimental photoelectron spectra has been guided by vertical ionization energies and spectral intensities calculated by various theoretical methods that incorporate electron correlation and orbital relaxation. Strong orbital relaxation effects have been found for the 15a', nitrogen lone-pair orbital. The calculations also predict that configuration mixing leads to the formation of several low-lying satellite states. The vibrational structure associated with ionization out of a particular orbital has been simulated within the Franck–Condon model using harmonic vibrational modes. The adiabatic approximation appears to be valid for the X 2A" state, with the β-parameter for this state being independent of the level of vibrational excitation. However, for all the other outer valence ionic states, a disparity occurs between the observed and the simulated vibrational structure, and the measured β-parameters are at variance with the behavior expected at the level of the Franck–Condon approximation. Furthermore, these inconsistencies suggest that the excited electronic states may be interacting vibronically such that the nuclear dynamics occur over coupled potential energy surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Experimental observations of detached bow shock formation in the interaction of a laser-produced plasma with a magnetized obstacle

The magnetic field produced by planets with active dynamos, like the Earth, can exert sufficient pressure to oppose supersonic stellar wind plasmas, leading to the formation of a standing bow shock upstream of the magnetopause, or pressure-balance surface. Scaled laboratory experiments studying the interaction of an inflowing solar wind analog with a strong, external magnetic field are a promising new way to study magnetospheric physics and to complement existing models, although reaching regimes favorable for magnetized shock formation is experimentally challenging. This paper presents experimental evidence of the formation of a magnetized bow shock in the interaction of a supersonic, super-Alfvenic plasma with a strongly magnetized obstacle at the OMEGA laser facility. The solar wind analog is generated by the collision and subsequent expansion of two counterpropagating, laser-driven plasma plumes. The magnetized obstacle is a thin wire, driven with strong electrical currents. Hydrodynamic simulations using the FLASH code predict that the colliding plasma source meets the criteria for bow shock formation. Spatially resolved, optical Thomson scattering measures the electron number density, and optical emission lines provide a measurement of the plasma temperature, from which we infer the presence of a fast magnetosonic shock far upstream of the obstacle. Proton images provide a measure of large-scale features in the magnetic field topology, and reconstructed path-integrated magnetic field maps from these images suggest the formation of a bow shock upstream of the wire and as a transient magnetopause. Finally, we compare features in the reconstructed fields to two-dimensional MHD simulations of the system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Discovering exceptionally hard and wear-resistant metallic glasses by combining machine-learning with high throughput experimentation

Lack of crystalline order in amorphous alloys, commonly called metallic glasses (MGs), tends to make them harder and more wear-resistant than their crystalline counterparts. However, finding inexpensive MGs is daunting; finding one with enhanced wear resistance is a further challenge. Relying on machine learning (ML) predictions of MGs alone requires a highly precise model; however, incorporating high-throughput (HiTp) experiments into the search rapidly leads to higher performing materials even from moderately accurate models. Here, we exploit this synergy between ML predictions and HiTp experimentation to discover new hard and wear-resistant MGs in the Fe–Nb–B ternary material system. Several of the new alloys exhibit hardness greater than 25 GPa, which is over three times harder than hardened stainless steel and only surpassed by diamond and diamond-like carbon. This ability to use less than perfect ML predictions to successfully guide HiTp experiments, demonstrated here, is especially important for searching the vast Multi-Principal-Element-Alloy combinatorial space, which is still poorly understood theoretically and sparsely explored experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anomalous temperature dependence of the experimental x-ray structure factor of supercooled water

The structural changes of water upon deep supercooling were studied through wide-angle x-ray scattering at SwissFEL. The experimental setup had a momentum transfer range of 4.5 Å-1, which covered the principal doublet of the x-ray structure factor of water. The oxygen–oxygen structure factor was obtained for temperatures down to 228.5 ± 0.6 K. Similar to previous studies, the second diffraction peak increased strongly in amplitude as the structural change accelerated toward a local tetrahedral structure upon deep supercooling. We also observed an anomalous trend for the second peak position of the oxygen–oxygen structure factor (q 2 ). We found that q 2 exhibits an unprecedented positive partial derivative with respect to temperature for temperatures below 236 K. Based on Fourier inversion of our experimental data combined with reference data, we propose that the anomalous q 2 shift originates from that a repeat spacing in the tetrahedral network, associated with all peaks in the oxygen–oxygen pair-correlation function, gives rise to a less dense local ordering that resembles that of low-density amorphous ice. The findings are consistent with that liquid water consists of a pentamer-based hydrogen-bonded network with low density upon deep supercooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A discussion on various experimental methods of impact ionization coefficient measurement in GaN

Impact ionization coefficients play a critical role in semiconductors. In addition to silicon, silicon carbide and gallium nitride are important semiconductors that are being seen more as mainstream semiconductor technologies. As a reflection of the maturity of these semiconductors, predictive modeling has become essential to device and circuit designers, and impact ionization coefficients play a key role here. Recently, several studies have measured impact ionization coefficients. We dedicated the first part of our study to comparing three experimental methods to estimate impact ionization coefficients in GaN, which are all based on photomultiplication but feature characteristic differences. The first method inserts an InGaN hole-injection layer, the accuracy of which is challenged by the dominance of ionization in InGaN, leading to possible overestimation of the coefficients. The second method utilizes the Franz–Keldysh effect for hole injection but not for electrons, where the mixed injection of induced carriers would require a margin of error. The third method uses complementary p–n and n–p structures that have been at the basis of this estimation in Si and SiC and leans on the assumption of a constant electric field, and any deviation would require a margin of error. In the second part of our study, we evaluated the models using recent experimental data from diodes demonstrating avalanche breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Enhanced analysis of experimental x-ray spectra through deep learning

X-ray spectroscopic data from high-energy-density laser-produced plasmas has long required thorough, time-consuming analysis to extract meaningful source conditions. There are often confounding factors due to rapidly evolving states and finite spatial gradients (e.g., the existence of multi-temperature, multi-density, multi-ionization states, etc.) that make spectral measurements and analysis difficult. Here, in this paper, we demonstrate how deep learning can be applied to enhance x-ray spectral data analysis in both speed and intricacy. Neural networks (NNs) are trained on ensemble atomic physics simulations so that they can subsequently construct a model capable of extracting plasma parameters directly from experimental spectra. Through deep learning, the models can extract temperature distributions as opposed to single or dual temperature/density fits from standard trial-and-error atomic modeling at a significantly reduced computational cost compared to traditional trial-and-error methods. These NNs are envisioned to be deployed with high repetition rate x-ray spectrometers in order to provide detailed real-time analysis of experimental spectra.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Experimental study of the edge radial electric field in different drift configurations and its role in the access to H-mode at ASDEX Upgrade

The formation of the equilibrium radial electric field (Er) has been studied experimentally at ASDEX Upgrade (AUG) in L-modes of “favorable” (ion ∇ B-drift toward primary X-point) and “unfavorable” (ion ∇ B-drift away from primary X-point) drift configurations, in view of its impact on H-mode access, which changes with drift configurations. Edge electron and ion kinetic profiles and impurity velocity and mean-field Er profiles across the separatrix are investigated, employing new and improved measurement techniques. The experimental results are compared to local neoclassical theory as well as to a simple 1D scrape-off layer (SOL) model. It is found that in L-modes of matched heating power and plasma density, the upstream SOL Er and the main ion pressure gradient in the plasma edge are the same for either drift configurations, whereas the Er well in the confined plasma is shallower in unfavorable compared to the favorable drift configuration. The contributions of toroidal and poloidal main ion flows to Er, which are inferred from local neoclassical theory and the experiment, cannot account for these observed differences. Furthermore, it is found that in the L-mode, the intrinsic toroidal edge rotation decreases with increasing collisionality and it is co-current in the banana-plateau regime for all different drift configurations at AUG. This gives rise to a possible interaction of parallel Pfirsch–Schlüter flows in the SOL with the confined plasma. Thus, the different H-mode power threshold for the two drift configurations cannot be explained in the same way at AUG as suggested by LaBombard et al. [Phys. Plasmas 12, 056111 (2005)] for Alcator C-Mod. Finally, comparisons of Er profiles in favorable and unfavorable drift configurations at the respective confinement transitions show that also the Er gradients are all different, which indirectly indicates a different type or strength of the characteristic edge turbulence in the two drift configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Simultaneous reproduction of experimental profiles, fluxes, transport coefficients, and turbulence characteristics via nonlinear gyrokinetic profile predictions in a DIII-D ITER similar shape plasma

Experimental conditions obtained on the DIII-D tokamak in the ITER Similar Shape (ISS) have been compared extensively with nonlinear gyrokinetic simulation using the CGYRO code [Candy et al., J. Comput. Phys. 324, 73–93 (2016)] with comparisons spanning ion and electron heat fluxes, electron and impurity particle transport, and turbulent fluctuation levels and characteristics. Bayesian optimization techniques [Rodriguez-Fernandez et al., Nucl. Fusion 62(7), 076036 (2022)], combined with nonlinear gyrokinetics, have been used to obtain simultaneously Qi, Qe, and Γe flux-matched profiles that are found to be in good agreement with experimental profile measurements. Synthetic diagnostics were used to compare measured beam emission spectroscopy and correlation electron cyclotron emission turbulent fluctuations with nonlinear simulation. Although some disagreements exist, nonlinear simulations are found to be in generally good agreement with measured fluctuation levels, spectral shapes, and measured radial trends in low-k δne/ne and δTe/Te. Low (Li and C) and mid-Z (Ca) impurity transport was also compared with these flux-matched simulations. Fully stripped, low-Z impurities are well reproduced by the gyrokinetic modeling while clear disagreement exists in comparisons with mid-Z impurities. Nonlinear gyrokinetic investigation into the Z dependence of impurity transport in the ISS conditions is also performed, demonstrating clear trends of impurity diffusion with impurity Z (both D∝Z and D∝1/Z) that vary with the radial location studied. These trends are shown to result from the local dominance of ion temperature gradient or ∇n driven trapped electron mode turbulence and may contribute to the disagreement between simulation and experiment in mid-Z impurity transport. The results of this work represent one of the most complete validation studies of the gyrokinetic model performed to date and provide an example of new capabilities for predicting performance in future fusion devices.

Physics↗
DOE OSTI2024

An experimental platform for investigation of the Zeeman effect in strong magnetic fields

An experimental platform is developed for the investigation of the Zeeman effect in strong magnetic fields. Mega-Gauss magnetic fields are generated by a 1 MA Zebra pulsed power machine using metal rod loads. A gas jet or CH oil on the load is the source of hydrogen. Excited hydrogen atoms are backlit by black body radiation from the rod load. Hydrogen absorption spectra are recorded with a grating spectrometer and intensified gated CCD camera. Furthermore, the experimental platform enables the observation of the quadratic Zeeman effect in hydrogen gas jets using the spectral shift of the central line in the Zeeman triplet. Other gases can be studied using the gas jet method.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Influence of fourth-order vibrational corrections on semi-experimental (reSE) structures of linear molecules

Semi-experimental structures (reSE) are derived from experimental ground state rotational constants combined with theoretical vibrational corrections. They permit a meaningful comparison with equilibrium structures based on high-level ab initio calculations. Typically, the vibrational corrections are evaluated with second-order vibrational perturbation theory (VPT2). The amount of error introduced by this approximation is generally thought to be small; however, it has not been thoroughly quantified. Herein, we assess the accuracy of theoretical vibrational corrections by extending the treatment to fourth order (VPT4) for a series of small linear molecules. Typical corrections to bond distances are on the order of 10−5 Å. Larger corrections, nearly 0.0002 Å, are obtained to the bond lengths of NCCN and CNCN. A borderline case is CCCO, which will likely require variational computations for a satisfactory answer. Treatment of vibrational effects beyond VPT2 will thus be important when one wishes to know bond distances confidently to four decimal places (10−4 Å). Certain molecules with shallow bending potentials, e.g., HOC+, are not amenable to a VPT2 description and are not improved by VPT4.

Chemistry↗
DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid–solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental methods to test photoionized plasma models in emission

The expanding foil photoionized plasma platform was developed on the Z-machine at Sandia National Laboratories to produce terrestrial photoionized plasmas at some of the same conditions as those observed in astrophysical black hole accretion disks. The specific scientific goals of the platform are motivated by long-standing astrophysical puzzles related to accreting black hole systems. Ultimately, the experimental goal is to inform the supersolar Fe abundance problem by testing photoionized plasma models in emission with at-parameter laboratory data. High quality high resolution emission data with absolute intensity calibration from a laboratory photoionized plasma have never been collected prior to the experiments described here, providing broader motivation. A robust test of the model predictions requires the successful production of a laboratory photoionized plasma along with measurements of the supporting model inputs including the radiation drive spectrum used to create the photoionized plasma, the electron density, and the temperature. The measured absolute spectral radiance in emission collected from the independently diagnosed plasma can be compared against model calculations performed using the measured inputs. In this paper, we focus on the experimental platform and the model inputs, specifically detailing the methodology used to measure the plasma conditions. The moderate electron temperature of ∼41 eV ± 15 eV and electron density of ∼1e19 ± 1.6e18 e−/cm3 and the ∼3e12 W/cm2 x-ray irradiance at the sample confirm that photoionization dominates the plasma ionization and spectra.

Cho, P. B. (ORCID:0000000291632905)↗
DOE OSTI2025

Experimental and computational evaluation of alpha particle production from laser-driven proton–boron nuclear reaction in hole-boring scheme

The majority of studies on laser-driven proton–boron nuclear reaction is based on the measurement of α-particles with solid-state nuclear tracks detector (Cr39). However, Cr39's interpretation is difficult due to the presence of several other accelerated particles which can bias the analysis. Furthermore, in some laser irradiation geometries, cross-checking measurements are almost impossible. In this case, numerical simulations can play a very important role in supporting the experimental analysis. In our work, we exploited different laser irradiation schemes (pitcher–catcher and direct irradiation) during the same experimental campaign, and we performed numerical analysis, allowing to obtain conclusive results on laser-driven proton–boron reactions. A direct comparison of the two laser irradiation schemes, using the same laser parameters is presented.

Huault, M. (ORCID:0000000186999166)↗
DOE OSTI2025

An experimental study of the existence regions and non-linear interactions of drift wave and Kelvin–Helmholtz instabilities in a linear magnetized plasma

Experimental observations of the intrinsic excitation and non-linear interactions of drift wave (DW) and Kelvin–Helmholtz (KH) instabilities in a linear magnetized plasma column are presented. The experiments are carried out in the inverse mirror plasma experimental device (IMPED)—a cylindrical, magnetized, linear plasma machine designed to study low-frequency waves and instabilities in plasma. A novel feature of IMPED is the ability to control plasma profiles, such as the density n(r)⁠, electron temperature T e (r)⁠, and plasma potential V p (r) by varying the ratio Rm of the magnetic field in the main chamber to that in the source chamber. At high values of Rm, higher-density gradient scale length promotes the drift wave (DW) instability while lower Rm value results in a higher radial electric field, inducing a sheared poloidal flow that enhances the dominance of the Kelvin–Helmholtz (KH) mode. The background and fluctuating plasma parameters are characterized using various configurations of multiple in situ electric probes at different spatial locations to quantify the local gradients that excite the low-frequency primary instabilities. Statistical, spectral, and bispectral analysis of the density and potential signals help identify these modes in terms of wave number, frequency, phase, and amplitude and also delineate the nature of their non-linear interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

From prediction to experimental realization of ferroelectric wurtzite Al1− x Gd x N alloys

AlN-based alloys find widespread application in high-power microelectronics, optoelectronics, and electromechanics. The realization of ferroelectricity in wurtzite AlN-based heterostructural alloys has opened up the possibility of directly integrating ferroelectrics with conventional microelectronics based on tetrahedral semiconductors, such as Si, SiC, and III–Vs, enabling compute-in-memory architectures, high-density data storage, and more. The discovery of AlN-based wurtzite ferroelectrics has been driven to date by chemical intuition and empirical explorations. Here, we demonstrate the computationally-guided discovery and experimental demonstration of new ferroelectric wurtzite Al1−xGdxN alloys. First-principles calculations indicate that the minimum energy pathway for switching changes from a collective to an individual switching process with a lower overall energy barrier, at a rare-earth fraction x with x > 0.10–0.15. Experimentally, ferroelectric switching is observed at room temperature in Al1−xGdxN films with x > 0.12, which strongly supports the switching mechanisms in wurtzite ferroelectrics proposed previously [Lee et al., Sci. Adv. 10, eadl0848 (2024)]. This is also the first demonstration of ferroelectricity in an AlN-based alloy with a magnetic rare-earth element, which could pave the way for additional functionalities such as multiferroicity and opto-ferroelectricity in this exciting class of AlN-based materials.

36 MATERIALS SCIENCE↗