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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Single-site copper-based catalysts have shown remarkable activity and selectivity for a variety of reactions. However, deactivation by sintering in high-temperature reducing environments remains a challenge and often limits their use due to irreversible structural changes to the catalyst. Here, we report zeolite-based copper catalysts in which copper oxide agglomerates formed after reaction can be repeatedly redispersed back to single sites using an oxidative treatment in air at 550 °C. Under different environments, single-site copper in Cu–Zn–Y/deAlBeta undergoes dynamic changes in structure and oxidation state that can be tuned to promote the formation of key active sites while minimizing deactivation through Cu sintering. For example, single-site Cu 2+ reduces to Cu 1+ after catalyst pretreatment (270 °C, 101 kPa H 2 ) and further to Cu0 nanoparticles under reaction conditions (270–350 °C, 7 kPa EtOH, 94 kPa H 2 ) or accelerated aging (400–450 °C, 101 kPa H 2 ). After regeneration at 550 °C in air, agglomerated CuO was dispersed back to single sites in the presence and absence of Zn and Y, which was verified by imaging, in situ spectroscopy, and catalytic rate measurements. Ab initio molecular dynamics simulations show that solvation of CuO monomers by water facilitates their transport through the zeolite pore, and condensation of the CuO monomer with a fully protonated silanol nest entraps copper and reforms the single-site structure. Importantly, the capability of silanol nests to trap and stabilize copper single sites under oxidizing conditions could extend the use of single-site copper catalysts to a wider variety of reactions and allows for a simple regeneration strategy for copper single-site catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Using a physics-informed neural network and fault zone acoustic monitoring to predict lab earthquakes

Abstract Predicting failure in solids has broad applications including earthquake prediction which remains an unattainable goal. However, recent machine learning work shows that laboratory earthquakes can be predicted using micro-failure events and temporal evolution of fault zone elastic properties. Remarkably, these results come from purely data-driven models trained with large datasets. Such data are equivalent to centuries of fault motion rendering application to tectonic faulting unclear. In addition, the underlying physics of such predictions is poorly understood. Here, we address scalability using a novel Physics-Informed Neural Network (PINN). Our model encodes fault physics in the deep learning loss function using time-lapse ultrasonic data. PINN models outperform data-driven models and significantly improve transfer learning for small training datasets and conditions outside those used in training. Our work suggests that PINN offers a promising path for machine learning-based failure prediction and, ultimately for improving our understanding of earthquake physics and prediction.

42 ENGINEERING↗
DOE OSTI2024

Physics informed neural network can retrieve rate and state friction parameters from acoustic monitoring of laboratory stick-slip experiments

Various machine learning (ML) and deep learning (DL) techniques have been recently applied to the forecasting of laboratory earthquakes from friction experiments. The magnitude and timing of shear failures in stick-slip cycles are predicted using features extracted from the recorded ultrasonic or acoustic emission (AE) signals. In addition, the Rate and State Friction (RSF) constitutive laws are extensively used to model the frictional behavior of faults. In this work, we use data from shear experiments coupled with passive acoustic (variance, kurtosis, and AE rate) interleaved with active source ultrasonic monitoring (transmitted wave amplitude) to develop physics-informed neural network (PINN) models incorporating the RSF law and AE rate generation equation with wave amplitude serving as a proxy for friction state variable. This PINN framework allows learning RSF parameters from stick-slip experiments rather than measuring them through a series of velocity step experiments. We observe that when the stick-slip cycles are irregular, the PINN models outperform the data-driven DL models. Transfer learning (TL) PINN models are also developed by pre-training on data collected at one normal stress level followed by forecasting shear failures and retrieving RSF parameters at other stress levels (i.e., with different recurrence intervals) after retraining on a limited amount of new data. Our findings suggest that TL models perform better compared to standalone models. Both standalone and TL PINN-estimated RSF parameters and their ground truth values show excellent agreements thus demonstrating that RSF parameters can be retrieved from laboratory stick-slip experiments using the corresponding acoustic data and that the transmitted wave amplitude provides a good representation of the evolving frictional state during stick-slips.

58 GEOSCIENCES↗
DOE OSTI2012

Optical studies on Eu{sup 3+} doped boro-tellurite glasses

Eu{sup 3+} doped boro-tellurite glasses with the chemical composition (39-x)B{sub 2}O{sub 3}+30TeO{sub 2}+15MgO+15K{sub 2}O +xEu{sub 2}O{sub 3} (where x = 0.01, 0.1, 1, 2 and 3 wt%) have been prepared by following conventional melt quenching technique. Spectroscopic properties of the Eu{sup 3+} doped boro-tellurite glasses have been studied by recording the optical absorption and luminescence measurements. Through the optical absorption spectra, bonding parameters ({beta}-bar, {delta}) have been calculated to identify the ionic/covalent nature of the glasses. Judd-Ofelt (JO) analysis have been carried out using the luminescence spectra. The JO parameters ({Omega}{sub {lambda}}= 2, 4 and 6) were used to calculate the radiative properties for the {sup 5}D{sub 0}{yields}{sup 7}F{sub J} (J = 1, 2, 3 and 4) emission transitions of the Eu{sup 3+} ions. The change in optical properties with the variation of Eu{sup 3+} ion concentration have been studied and discussed with similar studies.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural and luminescence studies on Eu{sup 3+}: B{sub 2}O{sub 3}-Li{sub 2}O-MO-LiF (M=Ba, Bi, Pb and Zn) glasses

The present work reports structural and luminescence studies on 54B{sub 2}O{sub 3}+25Li{sub 2}O+15MO+ 5LiF+1Eu{sub 2}O{sub 3} (where M= Ba, Pb, Bi and Zn) glasses prepared by following melt quenching technique. The influence of the metal ions in the host matrix have been studied by measuring FTIR, absorption and luminescence spectra. The presence of the functional units in the prepared glasses have been explored through FTIR studies. The Judd-Ofelt (JO) intensity parameters have been determined from the luminescence spectra. The JO parameters have been used to calculate stimulated emission cross-section ({sigma}{sup E}{sub P}), branching ratios ({beta}{sub R}) and radiative lifetime ({tau}{sub R}) for the {sup 5}D{sub 0}{yields}{sup 7}F{sub J} (J= 1, 2, 3 and 4) transitions of the Eu{sup 3+} ions in the prepared glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Thermoluminescence studies on {gamma}-irradiated Mn:Li{sub 2}B{sub 4}O{sub 7} single crystals

Manganese doped Li{sub 2}B{sub 4}O{sub 7} (LTB) crystals were grown by Czochralski technique and various kinetic parameter of thermoluminescence (TL) were measured. Crystals were irradiated with different {gamma}-dose using Co{sup 60} source. Thermoluminescence curves were recorded at various heating rates. Trap depth and frequency factor were calculated. Fading of Mn: Li{sub 2}B{sub 4}O{sub 7} was found only {approx}5%-6% in 6 months. Thermoluminescence intensity of Mn: Li{sub 2}B{sub 4}O{sub 7} was found highly sensitive to the mass of the material, and it varies abruptly with mass change of +/- 1 mg, irradiated with the same dose. Therefore, the accuracy in mass is important parameter for thermoluminescence dosimeter badge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

A new promising nonlinear optical (NLO) crystal for visible and ultraviolet (UV) regions

Different La{sub 1−x}Gd{sub x}Sc{sub 3}(BO{sub 3}){sub 4} compounds with 0 ≤ x ≤ 0.5 were synthesized by solid-state reaction method. The X-ray diffraction studies revealed that the compounds containing more than 30 at.% Gd{sup 3+} ions have non-centrosymmetric trigonal structure (space group R32) and, consequently they are optically nonlinear. A crystal of La{sub x}Gd{sub y}Sc{sub z}(BO{sub 3}){sub 4} (x+y+z = 4) – LGSB with La{sub 0.75}Gd{sub 0.5}Sc{sub 2.75}(BO{sub 3}){sub 4} starting melt composition and relatively small dimensions (about 10 mm in diameter and 25 mm in length) was grown by the Czochralski method. In order to confirm the NLO property, the as-grown crystal was subjected to second-harmonic generation (SHG) test. The nonlinear coefficient d{sub 11} of LGSB crystal has been preliminary estimated to be about 1.9 pm/V, which is larger than that of YAl{sub 3}(BO{sub 3}){sub 4} (YAB) crystal. This article has been formally retracted, please refer to the article PDF for the full retraction notice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Size-dependent emission efficiency and luminescence characteristics of YBO{sub 3}:Tb{sup 3+} nanocrystals under vacuum ultraviolet excitations

The luminous efficiency and lifetime of plasma display panels (PDPs) are directly related to the performance of phosphors used in PDPs, thus higher efficiency, higher stability against high temperature processes, and a long lifetime along with good color chromaticity against vacuum-ultraviolet radiation are major concerns in selecting suitable phosphors for PDPs. In the same pursuit, well crystallized pure hexagonal phase YBO{sub 3}:Tb{sup 3+} nanocrystals were prepared using co-precipitation method. The prepared YBO{sub 3}:Tb{sup 3+} nanocrystals showed bright green luminescence, color chromaticity (0.21, 0.61), and could be assigned to {sup 5}D{sub 4}{yields}{sup 7}F{sub j} transitions (j = 2-6) due to electric dipole-dipole interaction of Tb{sup 3+} ions. The vacuum ultraviolet photoluminescence spectroscopy of the prepared YBO{sub 3}:Tb{sup 3+} nanocrystals showed size dependent nonlinear luminescence enhancement with relatively shorter life time as compared to the commercial bulk YBO{sub 3}:Tb{sup 3+} phosphor. The quenching concentration of Tb{sup 3+} doping for ({sup 5}D{sub 4}{yields}{sup 7}F{sub 5}) transition was found significantly enhanced with the decrease in particle size suggesting it an ideal green phosphor for plasma display panels. The possible explanation for size-dependent emission efficiency and observed luminescence characteristics were proposed via charge transfer process and lowering of the structural symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Fluorescence properties and electron paramagnetic resonance studies of {gamma}-irradiated Sm{sup 3+}-doped oxyfluoroborate glasses

The permanent photoinduced valence manipulation of samarium doped oxyfluoroborate glasses as a function of {gamma}-ray irradiation has been investigated using a steady-state fluorescence and electron paramagnetic resonance techniques. An increase in SrF{sub 2} content in the glass led to the red shift of the peaks in as prepared glass, while in irradiated glasses this led to the decrease in defect formation as well as increase in photoreduction of Sm{sup 3+} to Sm{sup 2+} ion. The energy transfer mechanism of induced permanent photoreduction of Sm{sup 3+} to Sm{sup 2+} ions in oxyfluoroborate glasses has been discussed. The decay analysis shows exponential behavior before irradiation and non-exponential behavior after irradiation. The energy transfer in irradiated glasses increases with the increase in SrF{sub 2} content in the glass and also with the irradiation dose.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Effect of ZnO on the physical and optical properties of tellurite base glasses

Glass samples in the system 60 TeO{sub 2}-10B{sub 2}O{sub 3}-(30-x)Bi{sub 2}O{sub 3}-xZnO with mole fraction x = 10, 15, 20, 25 and 30 were synthesized by conventional melt quenching technique under controlled atmospheric conditions. The glassy nature of the synthesized glass samples have been confirmed by X-ray diffractogram. It is observed that density (d) and molar volume (V{sub m}) decreases with ZnO concentration and the same trend is also followed by theoretical calculations of crystalline density (d{sub c}) and crystalline volume (V{sub c}). The theoretical optical basicity and electronic polarizability both decreases with increase ZnO content. The fundamental absorption edge or cut off wavelength shifts to the lower wavelength side and increase of E{sub op} to higher energies with increase in zinc content is related to the increase in the concentration of the bridging oxygen (BO) atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Photoluminescence properties of Tb-Eu-Mn-codoped fluoroborate glasses under γ-irradiation

We report here an energy transfer from Tb{sup 3+} to Eu{sup 3+}, Mn{sup 2+} and Eu{sup 2+} to Tb{sup 3+} and Mn{sup 2+} for an un-irradiated and γ-irradiated B{sub 2}O{sub 3}-Al{sub 2}O{sub 3}-Na{sub 2}O-SrF{sub 2} glass samples, respectively. The blue emission from Eu{sup 2+} ions as well as green and red emission from Tb{sup 3+}, Eu{sup 3+}, and Mn{sup 2+} ions will contribute to the generation of white light while excited at 339 nm using a xenon lamp. Furthermore, the chromaticity color coordinates, correlated color temperature, and quantum efficiency parameters are calculated for all the glass samples, and their relative variations with respect to γ-irradiation dose are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High-pressure x-ray diffraction study of YBO{sub 3}/Eu{sup 3+}, GdBO{sub 3}, and EuBO{sub 3}: Pressure-induced amorphization in GdBO{sub 3}

Angle-dispersive synchrotron X-ray diffraction measurements were performed on vaterite-type YBO{sub 3}/Eu{sup 3+}, GdBO{sub 3}, and EuBO{sub 3}, respectively, up to 41 GPa at room temperature using a diamond-anvil cell. Pressure-induced amorphization was observed in hexagonal GdBO{sub 3} with a significant compression along the c-axis. Compared to the ions of the distorted GdBO{sub 3} phase, its anions may lose their long-range order prior to the cations at high pressures. Based on the experimental pressure-volume data, the obtained bulk moduli of YBO{sub 3}/Eu{sup 3+} and GdBO{sub 3} are 329 and 321 GPa, respectively, which are more than 90% larger than that of EuBO{sub 3} (167 GPa) and are presumably attributed to Gd{sup 3+} and Y{sup 3+} with a high density of d valence electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Investigation on visible quantum cutting of Tb{sup 3+} in oxide hosts

Visible quantum cutting (QC) through downconversion was observed upon 4f{sup 8}-4f{sup 7}5d{sup 1} excitation of Tb{sup 3+} in both BaGdB{sub 9}O{sub 16} and Ca{sub 8}MgGd(PO{sub 4}){sub 7} compounds. The QC involves a cross relaxation process between two neighboring Tb{sup 3+}. Modified and new QC models are proposed based on the QC mechanisms in Gd{sup 3+}-Tb{sup 3+} system. Two calculation equations for the cross relaxation efficiency are suggested according to the energy transfer theory and spectral results. By studying the spectral characteristics of Tb{sup 3+} in hosts from fluoride to oxide, it indicates that the visible QC in Gd{sup 3+}-Tb{sup 3+} system may occur mainly depending on the structural features of phosphors, rather than the phonon energies of matrixes. All of the above conclusions have meaning of guidance for investigating other phosphors with QC phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Topology and glass structure evolution in (BaO){sub x}((B{sub 2}O{sub 3}){sub 32}(SiO{sub 2}){sub 68}){sub 100−x} ternary—Evidence of rigid, intermediate, and flexible phases

We examine variations in the glass transition temperature (T{sub g}(x)), molar volume (V{sub m}(x)), and Raman scattering of titled glasses as a function of modifier (BaO) content in the 25% < x < 48% range. Three distinct regimes of behavior are observed; at low x, 24% < x < 29% range, the modifier largely polymerizes the backbone, T{sub g}(x) increase, features that we identify with the stressed-rigid elastic phase. At high x, 32% < x < 48% range, the modifier depolymerizes the network by creating non-bridging oxygen (NBO) atoms; in this regime T{sub g}(x) decreases, and networks are viewed to be in the flexible elastic phase. In the narrow intermediate x regime, 29% < x < 32% range, T{sub g}(x) shows a broad global maximum almost independent of x, and Raman mode scattering strengths and mode frequencies become relatively x-independent, V{sub m}(x) show a global minimum, features that we associate with the isostatically rigid elastic phase, also called the intermediate phase. In this phase, medium range structures adapt as revealed by the count of Lagrangian bonding constraints and Raman mode scattering strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Synthesis and photoluminescence properties of Ca{sub 3}B{sub 2}O{sub 6}:Tb{sup 3+} nanophosphors

The green light emitting Tb{sup 3+} doped Ca{sub 3}B{sub 2}O{sub 6} nanophosphors have been synthesized by combustion method at 600°C, and their luminescent properties have been studied. The formation of phosphors has been confirmed by X-ray diffraction (XRD). The photoluminescence (PL) spectra show four emission peaks at 491 nm, 544 nm, 587 and 621 nm. It exhibited a strong green emission located at 544 nm. The effect of different dopant concentrations on emission intensity has also been studied. The maximum photo emission intensity of the Ca{sub 3}B{sub 2}O{sub 6}:Tb{sup 3+} was obtained at a dopant concentration of 1.5 mol% of Tb{sup 3+}.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Synthesis and photoluminescence study of Dy{sup 3+} doped Sr{sub 3}B{sub 2}O{sub 6}: Nanophosphors

In present paper, the combustion method synthesis of Dy{sup 3+} doped Sr{sub 3}B{sub 2}O{sub 6} nanophosphor and their luminescent properties have been reported. The crystalline structure and morphology of nanophosphors was confirmed and verify by the Xray powder diffraction (XRD) and transmission electron microscopy (TEM). The spectral properties of the Sr{sub 3}B{sub 2}O{sub 6}:Dy{sup 3+} nanophosphors have been studied with the photoluminescence (PL) spectroscopy. Under 300nm excitation, the PL emission shows three peaks at 482, 575 and 664 nm, corresponding to the {sup 4}F{sub 9/2}→{sup 6}H{sub 15/2}, {sup 4}F{sub 9/2}→{sup 6}H{sub 13/2} and {sup 4}F{sub 9/2}→{sup 4}H{sub 11/2} transition states. The 1931 CIE diagram gives the coordinates (x, y) as (0.38099, 0.40418) correspond to the shade of yellowish white emission of the Dy{sup 3+} ion which can be used as w-LED phosphors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Analysis of emission spectra of Ho{sup 3+}:LFBCd glasses

In the present paper, we report on the absorption and emission properties of (0.1-1.5 mol %) Ho{sup 3+} doped LFBCd (Li{sub 2}O{sub −}LiF{sub −}B{sub 2}O{sub 3−}CdO) glasses prepared via melt quenching method. On exciting these glasses at (λ{sub exci}) = 452 nm, two emissions at 556 nm ({sup 5}S{sub 2}→{sup 5}I{sub 8}; Green), 655 nm ({sup 5}F{sub 5}→{sup 5}I{sub 8}; Red) have been obtained. Upon exciting these glasses with a 980 nm diode laser, NIR emissions at 1195 nm ({sup 5}I{sub 6}→{sup 5}I{sub 8}), 1951 nm ({sup 5}I{sub 7}→{sup 5}I{sub 8}) have been measured for 1 mol % Ho{sup 3+}:LFBCd glass. For higher concentration beyond 1.0 mol %, emission quenching of Ho{sup 3+} glass has been noticed and which has successfully been explained in terms of an energy level diagram. From absorption cross-section data, stimulated emission cross-section has been evaluated by applying McCumber's theory and further cross-sectional gain has also been computed for the emissions at 1195 nm (∼1.20 μm) and 1951 nm (∼2.0 μm) of 1 mol % Ho{sup 3+}:LFBCd glass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Direct and inverse magnetoelectric effects in HoAl{sub 3}(BO{sub 3}){sub 4} single crystal

The direct (ME{sub H}-) and inverse (ME{sub E}-) magnetoelectric effects in the HoAl{sub 3}(BO{sub 3}){sub 4} single crystal are studied. Temperature and magnetic field dependences of permittivity of the crystal are investigated. A relation between the investigated effects was established. It was found that the magnetoelectric effect can exist in crystals without magnetic order or spontaneous polarization. It was shown that the phenomena investigated are due to magnetostriction or magnetoelastic effect. The thermodynamic potential was considered for describing magnetoelectric effect at low magnetic fields. The results obtained are explained within a proposed qualitative microscopic model, based on interplay of configuration of 4f- electron subshell of the rare-earth element and applied magnetic or electric field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗