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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Understanding the effects of fabrication process on BaZr 0.9 Y 0.1 O 3– δ grain-boundary chemistry using atom probe tomography

Proton-conducting oxides, such as BaZr 0.9 Y 0.1 O 3–δ (BZY10), are receiving significant scientific attention for application in a variety of electrochemical applications. It has been shown that the synthesis route has a significant effect on the ionic behavior of these materials, especially the grain boundaries (GB). In this study, laser-pulsed atom probe tomography (APT) is used to characterize the GB chemistry of BZY10 samples prepared by four different methods: (1) spark plasma sintering (SPS), (2) conventional sintering followed by high-temperature annealing (HT), (3) conventional sintering with NiO used as a sintering aid (SSR-Ni), and (4) solid-state reactive sintering of oxide precursor powders with NiO as a reactive sintering aid (SSRS-Ni). Oxygen depletion (corresponding to oxygen vacancy accumulation) was observed at every GB in this study, consistent with the positive space-charge GB region commonly assigned to these materials. In contrast to the consistent trends associated with oxygen depletion, cation constituents showed varying segregation/depletion behaviors. The samples that used NiO revealed Ni preferentially segregating to the GB. The most common impurities in BZY10 are Al, Fe, Mg, Si, and Sr, all of which generally accumulate at GBs. In order to quantify these chemical trends, the APT method was optimized for this material supplemented with understanding from density functional theory (DFT). Finally, this APT study reveals the complexity of BZY10 GB chemistry and shows that even adjacent GBs in the same material can sometimes show surprisingly different GB chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Revision of laser-induced damage threshold evaluation from damage probability data

In this study, the applicability of commonly used Damage Frequency Method (DFM) is addressed in the context of Laser-Induced Damage Threshold (LIDT) testing with pulsed lasers. A simplified computer model representing the statistical interaction between laser irradiation and randomly distributed damage precursors is applied for Monte Carlo experiments. The reproducibility of LIDT predicted from DFM is examined under both idealized and realistic laser irradiation conditions by performing numerical 1-on-1 tests. A widely accepted linear fitting resulted in systematic errors when estimating LIDT and its error bars. For the same purpose, a Bayesian approach was proposed. A novel concept of parametric regression based on varying kernel and maximum likelihood fitting technique is introduced and studied. Such approach exhibited clear advantages over conventional linear fitting and led to more reproducible LIDT evaluation. Furthermore, LIDT error bars are obtained as a natural outcome of parametric fitting which exhibit realistic values. The proposed technique has been validated on two conventionally polished fused silica samples (355 nm, 5.7 ns).

36 MATERIALS SCIENCE↗
DOE OSTI2015

Correlation of infrared spectra and phase transitions in annealed proton-exchanged MgO doped LiNbO{sub 3}

Infrared spectra of OH{sup −} groups in annealed proton-exchanged (APE) 5 mol. % MgO-doped LiNbO{sub 3} (MgO:LiNbO{sub 3}) crystals were studied using the Fourier transform infrared spectroscopy technique. Samples were prepared by benzoic acid proton-exchange followed with thermal annealing in oxygen. Evolutions of absorption peaks in APE MgO:LiNbO{sub 3} crystals were recorded and analyzed. Comparing with none-doped APE LiNbO{sub 3} crystals, a different phase transition behavior was found during thermal annealing. A periodically poled MgO:LiNbO{sub 3} slab waveguide was prepared using identical procedures, and the second harmonic generation (SHG) signals were measured. Comparing the obtained SHG results with the infrared spectra, relationships between the phase transitions and the recovery of second-order nonlinear coefficients during thermal annealing were investigated. Finally, a method for optimizing the performance of MgO:LiNbO{sub 3} waveguides was proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Performance analysis of a finite radon transform in OFDM system under different channel models

In this paper, a class of discrete Radon transforms namely Finite Radon Transform (FRAT) was proposed as a modulation technique in the realization of Orthogonal Frequency Division Multiplexing (OFDM). The proposed FRAT operates as a data mapper in the OFDM transceiver instead of the conventional phase shift mapping and quadrature amplitude mapping that are usually used with the standard OFDM based on Fast Fourier Transform (FFT), by the way that ensure increasing the orthogonality of the system. The Fourier domain approach was found here to be the more suitable way for obtaining the forward and inverse FRAT. This structure resulted in a more suitable realization of conventional FFT- OFDM. It was shown that this application increases the orthogonality significantly in this case due to the use of Inverse Fast Fourier Transform (IFFT) twice, namely, in the data mapping and in the sub-carrier modulation also due to the use of an efficient algorithm in determining the FRAT coefficients called the optimal ordering method. The proposed approach was tested and compared with conventional OFDM, for additive white Gaussian noise (AWGN) channel, flat fading channel, and multi-path frequency selective fading channel. The obtained results showed that the proposed system has improved the bit error rate (BER) performance by reducing inter-symbol interference (ISI) and inter-carrier interference (ICI), comparing with conventional OFDM system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Injection locking of a high power ultraviolet laser diode for laser cooling of ytterbium atoms

We developed a high-power laser system at a wavelength of 399 nm for laser cooling of ytterbium atoms with ultraviolet laser diodes. The system is composed of an external cavity laser diode providing frequency stabilized output at a power of 40 mW and another laser diode for amplifying the laser power up to 220 mW by injection locking. The systematic method for optimization of our injection locking can also be applied to high power light sources at any other wavelengths. Our system does not depend on complex nonlinear frequency-doubling and can be made compact, which will be useful for providing light sources for laser cooling experiments including transportable optical lattice clocks.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Au plasmonics in a WS{sub 2}-Au-CuInS{sub 2} photocatalyst for significantly enhanced hydrogen generation

Promoting the activities of photocatalysts is still the critical challenge in H{sub 2} generation area. Here, a Au plasmon enhanced photocatalyst of WS{sub 2}-Au-CuInS{sub 2} is developed by inserting Au nanoparticles between WS{sub 2} nanotubes and CuInS{sub 2} (CIS) nanoparticles. Due to the localized surface plasmonic resonance properties from Au nanoparticles, WS{sub 2}-Au-CIS shows the best performance as compared to Au-CIS, CIS, WS{sub 2}-CIS, CIS-Au, WS{sub 2}-Au, and WS{sub 2}-CIS-Au. The surface plasmonic resonance effects dramatically intensify the absorption of visible light and help to inject hot electrons into the semiconductors. Our findings open up an efficient method to optimize the type-II structures for photocatalytic water splitting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Comparative analysis of the effects of tantalum doping and annealing on atomic layer deposited (Ta{sub 2}O{sub 5}){sub x}(Al{sub 2}O{sub 3}){sub 1−x} as potential gate dielectrics for GaN/Al{sub x}Ga{sub 1−x}N/GaN high electron mobility transistors

This paper describes a method to optimally combine wide band gap Al{sub 2}O{sub 3} with high dielectric constant (high-κ) Ta{sub 2}O{sub 5} for gate dielectric applications. (Ta{sub 2}O{sub 5}){sub x}(Al{sub 2}O{sub 3}){sub 1−x} thin films deposited by thermal atomic layer deposition (ALD) on GaN-capped Al{sub x}Ga{sub 1−x}N/GaN high electron mobility transistor (HEMT) structures have been studied as a function of the Ta{sub 2}O{sub 5} molar fraction. X-ray photoelectron spectroscopy shows that the bandgap of the oxide films linearly decreases from 6.5 eV for pure Al{sub 2}O{sub 3} to 4.6 eV for pure Ta{sub 2}O{sub 5}. The dielectric constant calculated from capacitance-voltage measurements also increases linearly from 7.8 for Al{sub 2}O{sub 3} up to 25.6 for Ta{sub 2}O{sub 5}. The effect of post-deposition annealing in N{sub 2} at 600 °C on the interfacial properties of undoped Al{sub 2}O{sub 3} and Ta-doped (Ta{sub 2}O{sub 5}){sub 0.12}(Al{sub 2}O{sub 3}){sub 0.88} films grown on GaN-HEMTs has been investigated. These conditions are analogous to the conditions used for source/drain contact formation in gate-first HEMT technology. A reduction of the Ga-O to Ga-N bond ratios at the oxide/HEMT interfaces is observed after annealing, which is attributed to a reduction of interstitial oxygen-related defects. As a result, the conduction band offsets (CBOs) of the Al{sub 2}O{sub 3}/GaN-HEMT and (Ta{sub 2}O{sub 5}){sub 0.16}(Al{sub 2}O{sub 3}){sub 0.84}/GaN-HEMT samples increased by ∼1.1 eV to 2.8 eV and 2.6 eV, respectively, which is advantageous for n-type HEMTs. The results demonstrate that ALD of Ta-doped Al{sub 2}O{sub 3} can be used to control the properties of the gate dielectric, allowing the κ-value to be increased, while still maintaining a sufficient CBO to the GaN-HEMT structure for low leakage currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Temperature-dependent dielectric and energy-storage properties of Pb(Zr,Sn,Ti)O{sub 3} antiferroelectric bulk ceramics

The dielectric and energy-storage properties of Pb{sub 0.99}Nb{sub 0.02}[(Zr{sub 0.60}Sn{sub 0.40}){sub 0.95}Ti{sub 0.05}]{sub 0.98}O{sub 3} (PNZST) bulk ceramics near the antiferroelectric (AFE)-ferroelectric (FE) phase boundary are investigated as a function of temperature. Three characteristic temperatures T{sub 0}, T{sub C}, T{sub 2} are obtained from the dielectric temperature spectrum. At different temperature regions (below T{sub 0}, between T{sub 0} and T{sub C}, and above T{sub C}), three types of hysteresis loops are observed as square double loop, slim loop and linear loop, respectively. The switching fields and recoverable energy density all first increase and then decrease with increasing temperature, and reach their peak values at ∼T{sub 0}. These results provide a convenient method to optimize the working temperature of antiferroelectric electronic devices through testing the temperature dependent dielectric properties of antiferroelectric ceramics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPT process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF

Block-localized wave function is a useful method for optimizing constrained determinants. In this article, we extend the generalized block-localized wave function technique to relativistic two-component framework. Optimization of excited state determinants for two-component wave functions presents a unique challenge because the excited state manifold is often quite dense with degenerate states. Furthermore, we test the degree to which certain symmetries result naturally from the ΔSCF optimization such as time reversal symmetry and symmetry with respect to the total angular momentum operator on a series of atomic systems. Variational optimizations may often break symmetry in order to lower the overall energy, just as unrestricted Hartree-Fock breaks spin symmetry. Overall, we demonstrate that time reversal symmetry is roughly maintained when using Hartree-Fock, but less so when using Kohn-Sham density functional theory. Additionally, maintaining total angular momentum symmetry appears to be system dependent and not guaranteed. Finally, we were able to trace the breaking of total angular momentum symmetry to the relaxation of core electrons.

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

A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effective potential (AREP) and effective spin–orbit (SO) terms. The construction involves several steps with increasing refinements from more simple to fully correlated methods. The optimizations are carried out with objective functions that include weighted many-body atomic spectra, norm-conservation criteria, and SO splittings. Transferability tests involve molecular binding curves of corresponding hydride and oxide dimers. The constructed ccECPs are systematically better and in a few cases on par with previous effective core potential (ECP) tables on all tested criteria and provide a significant increase in accuracy for valence-only calculations with these elements. Our study confirms the importance of the AREP part in determining the overall quality of the ECP even in the presence of sizable spin–orbit effects. The subsequent quantum Monte Carlo calculations point out the importance of accurate trial wave functions that, in some cases (mid-series transition elements), require treatment well beyond a single-reference.

Wang, Guangming (ORCID:0000000231327925)↗
DOE OSTI2024

Autonomous convergence of STM control parameters using Bayesian optimization

Scanning tunneling microscopy (STM) is a widely used tool for atomic imaging of novel materials and their surface energetics. However, the optimization of the imaging conditions is a tedious process due to the extremely sensitive tip–surface interaction, thus limiting the throughput efficiency. In this paper, we deploy a machine learning (ML)-based framework to achieve optimal atomically resolved imaging conditions in real time. The experimental workflow leverages the Bayesian optimization (BO) method to rapidly improve the image quality, defined by the peak intensity in the Fourier space. The outcome of the BO prediction is incorporated into the microscope controls, i.e., the current setpoint and the tip bias, to dynamically improve the STM scan conditions. We present strategies to either selectively explore or exploit across the parameter space. As a result, suitable policies are developed for autonomous convergence of the control parameters. The ML-based framework serves as a general workflow methodology across a wide range of materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Ionization effects in single-shot carrier-envelope phase detection with gas-gap devices

The carrier-envelope phase (CEP) is a key parameter for attosecond waveform control of ultrashort laser pulses. For laser systems with high repetition rates, however, single-shot CEP detection is still challenging. Building on recent findings on phase detection with electric current generation in gases, we show that with an optimized detection method, a long-term stable single-shot phase detection is feasible. We investigate the achievable performance depending on various parameters such as pulse duration, gas pressure, or incident intensity. The latter exhibits a regime where the saturation of the ionization process boosts the phase sensitivity of the signal, which is elucidated by numerical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

RESIK solar X-ray flare element abundances on a non-isothermal assumption

Solar X-ray spectra from the REntgenovsky Spektrometr s Izognutymi Kristalami (RESIK) crystal spectrometer on the CORONAS-F spacecraft (spectral range 3.3–6.1 Å) are analyzed for 33 flares using a method to derive abundances of Si, S, Ar, and K, emission lines of which feature prominently in the spectra. For each spectrum, the method first optimizes element abundances and then derives the differential emission measure as a function of temperature based on a procedure given by Sylwester et al. and Withbroe. This contrasts with our previous analyses of RESIK spectra in which an isothermal assumption was used. The revised abundances (on a logarithmic scale with A(H)=12) averaged for all the flares in the analysis are A(Si)=7.53±0.08 (previously 7.89 ± 0.13), A(S)=6.91±0.07 (7.16 ± 0.17), A(Ar)=6.47±0.08 (6.45 ± 0.07), and A(K)=5.73±0.19 (5.86 ± 0.20), with little evidence for time variations of abundances within the evolution of each flare. Our previous estimates of the Ar and K flare abundances are thus confirmed by this analysis, but those for Si and S are reduced. This suggests that the flare abundances of Si and Ar are very close to the photospheric abundance or solar proxies, while S is significantly less than photospheric and the K abundance is much higher than photospheric. These estimates differ to some extent from those in which a single enhancement factor applies to elements with first ionization potential less than 10 eV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE O- AND B-TYPE STELLAR POPULATION IN W3: BEYOND THE HIGH-DENSITY LAYER

We present the first results from our survey of the star-forming complex W3, combining VRI photometry with multiobject spectroscopy to identify and characterize the high-mass stellar population across the region. With 79 new spectral classifications, we bring the total number of spectroscopically confirmed O- and B-type stars in W3 to 105. We find that the high-mass slope of the mass function in W3 is consistent with a Salpeter IMF, and that the extinction toward the region is best characterized by an R{sub V} of approximately 3.6. B-type stars are found to be more widely dispersed across the W3 giant molecular cloud (GMC) than previously realized: they are not confined to the high-density layer (HDL) created by the expansion of the neighboring W4 H ii region into the GMC. This broader B-type population suggests that star formation in W3 began spontaneously up to 8–10 Myr ago, although at a lower level than the more recent star formation episodes in the HDL. In addition, we describe a method of optimizing sky subtraction for fiber spectra in regions of strong and spatially variable nebular emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Ionic-Liquid-Gating Induced Protonation and Superconductivity in FeSe, FeSe 0.93 S 0.07 , ZrNCl, 1 T -TaS 2 and Bi 2 Se 3 *

We report protonation in several compounds by an ionic-liquid-gating method, under optimized gating conditions. This leads to single superconducting phases for several compounds. Non-volatility of protons allows post-gating magnetization and transport measurements. The superconducting transition temperature T c is enhanced to 43.5 K for FeSe 0.93 S 0.07 , and 41 K for FeSe after protonation. Superconducting transitions with T c ~ 15 K for ZrNCl, ~7.2 K for 1T-TaS 2 , and ~3.8 K for Bi 2 Se 3 are induced after protonation. Electric transport in protonated FeSe 0.93 S 0.07 confirms high-temperature superconductivity. Our 1 H nuclear magnetic resonance (NMR) measurements on protonated FeSe 1- x S x reveal enhanced spin-lattice relaxation rate 1/ 1 T 1 with increasing x , which is consistent with the LDA calculations that H + is located in the interstitial sites close to the anions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

High performance top-gated multilayer WSe2 field effect transistors

In this paper, high performance top-gated WSe 2 field effect transistor (FET) devices are demonstrated via a two-step remote plasma assisted ALD process. High-quality, low-leakage aluminum oxide (Al 2 O 3 ) gate dielectric layers are deposited onto the WSe 2 channel using a remote plasma assisted ALD process with an ultrathin (~1 nm) titanium buffer layer. The first few nanometers (~2 nm) of the Al 2 O 3 dielectric film is deposited at relatively low temperature (i.e. 50 °C) and remainder of the film is deposited at 150 °C to ensure the conformal coating of Al 2 O 3 on the WSe 2 surface. Additionally, an ultra-thin titanium buffer layer is introduced at the WSe2 channel surface prior to ALD process to mitigate oxygen plasma induced doping effects. Excellent device characteristics with current on–off ratio in excess of 106 and a field effect mobility as high as 70.1 cm 2 V –1 s –1 are achieved in a few-layer WSe 2 FET device with a 30 nm Al 2 O 3 top-gate dielectric. With further investigation and careful optimization, this method can play an important role for the realization of high performance top gated FETs for future optoelectronic device applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Probing primordial non-Gaussianity: the 3D Bispectrum of Ly-α forest and the redshifted 21-cm signal from the post reionization epoch

We explore possibility of using the three dimensional bispectra of the Ly-α forest and the redshifted 21-cm signal from the post-reionization epoch to constrain primordial non-Gaussianity. Both these fields map out the large scale distribution of neutral hydrogen and maybe treated as tracers of the underlying dark matter field. We first present the general formalism for the auto and cross bispectrum of two arbitrary three dimensional biased tracers and then apply it to the specific case. We have modeled the 3D Ly-α transmitted flux field as a continuous tracer sampled along 1D skewers which corresponds to quasars sight lines. For the post reionization 21-cm signal we have used a linear bias model. We use a Fisher matrix analysis to present the first prediction for bounds on f{sub NL} and the other bias parameters using the three dimensional 21-cm bispectrum and other cross bispectra. The bounds on f{sub NL} depend on the survey volume, and the various observational noises. We have considered a BOSS like Ly-α survey where the average number density of quasars n-bar = 10{sup −3}Mpc{sup −2} and the spectra are measured at a 2-σ level. For the 21-cm signal we have considered a 4000 hrs observation with a futuristic SKA like radio array. We find that bounds on f{sub NL} obtained in our analysis (6 ≤ Δf{sub NL} ≤ 65) is competitive with CMBR and galaxy surveys and may prove to be an important alternative approach towards constraining primordial physics using future data sets. Further, we have presented a hierarchy of power of the bispectrum-estimators towards detecting the f{sub NL}. Given the quality of the data sets, one may use this method to optimally choose the right estimator and thereby provide better constraints on f{sub NL}. We also find that by combining the various cross-bispectrum estimators it is possible to constrain f{sub NL} at a level Δf{sub NL} ∼ 4.7. For the equilateral and orthogonal template we obtain Δf{sub NL}{sup equ} ∼ 17 and Δf{sub NL}{sup orth} ∼ 13 respectively for the combined estimator. This shall be important in the quest towards understanding the mechanism behind the generation of primordial perturbations.

79 ASTRONOMY AND ASTROPHYSICS↗