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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Development of SRF monolayer/multilayer thin film materials to increase the performance of SRF accelerating structures beyond bulk Nb

The minimization of cost and energy consumption of future particle accelerators, both large and small, depends upon the development of new materials for the active surfaces of superconducting RF (SRF) accelerating structures. SRF properties are inherently a surface phenomenon as the RF only penetrates the London penetration depth ?, typically between 20 and 400 nm depending on the material. The greatest potential for dramatic new performance capabilities lies with methods and materials which deliberately produce the sub-micron-thick critical surface layer in a controlled way. Thus, two opportunities arise for the use of SRF thin ?lms as single layer superconductor or multilayer Superconductor-Insulator-Superconductor structures: SRF properties are inherently a surface phenomenon, and when other technological processes are optimized, the fundamental limit to the maximum supportable RF ?eld amplitude is understood to be the ?eld at which the magnetic ?ux ?rst penetrates into the surface, Hc1. Niobium, the material most exploited for SRF accelerator applications, has Hc1 ? 170 mT, which yields a maximum acceler?ating gradient of less than 50 MV/m. Thus, new materials must be investigated to push this limit to the desired range. Although many compounds have shown higher critical superconducting transition temperature (Tc), their critical ?eld (Hc1) is lower than niobium. To circumvent this issue, a Super?conductor/Insulator/Superconductor (S-I-S) multilayer ?lms approach has been proposed to achieve performance in excess of that of bulk Nb. In this system, the critical ?eld is enhanced and the ?uxon penetration delayed by using, on top of the Nb surface, a superposition of superconductor layers, each less than a penetration depth in thickness, separated by a dielectric layer a few nanometers thick. For bulk type-II superconducting materials, vortex entry occurs at surface magnetic ?eld Hc1. The key aspect of Gurevich's analysis is the recognition that vortex entry is inhibited if the surface layer thick?ness (d) of the superconductor is less than the penetration depth, ?. The overlayer provides magnetic screening of the underlying Nb with the attenuation factor exp(d/ ?0). The Nb surface can remain in the Meissner state at ?elds much higher than in bulk due to the increase of the parallel Hc1 in a thin ?lm. This could potentially lead to further improvement in RF cavity performance using the bene?t of the higher-Tc superconductors without being limited by their lower Hc1. Niobium on copper (Nb/Cu) technology for superconducting cavities has proven over the years to be a viable alternative to bulk niobium. However the deposition techniques used for cavities, mainly magnetron sputtering, have not yielded, so far, SRF surfaces suitable for high ?eld performance. High quality ?lms can be grown using methods of energetic condensation, such as Electron Cy?clotron Resonance (ECR) Nb ion source in UHV and High Power Impulse Magnetron Sputtering (HiP?IMS) with energetic ions only and neutral atoms signi?cantly blocked. The main advantages of these techniques are the production of higher ?ux of ions with controllable incident angle and kinetic energy and the absence of macroparticle production. The project in general, is focusing onto understanding the physics underlying the RF superconduc?tivity in layered structures and developing SRF material ?lms suitable as substrate and S-I-S multilayer structures. In ?rst hand, the primary focus is to understand the physics governing the relationship be?tween growth conditions, ?lm microstructure and RF performance for SRF materials produced by energetic condensation. The deposition by energetic condensation in UHV via ECR and HiPIMS are studied for Nb and B1 superconducting compounds on substrates with various lattice match and sur?face conditions (in-situ etching, high energy assisted atomic annealing, deposition temperature). The general energy-temperature zone model developed by André Anders is explored to de?ne the optimized coating conditions for ?lms suitable for single layer and multilayer SRF structures. The contribution of both the ion incident energy and the substrate lattice energy on the nucleation of the SRF materials considered, and some insulating materials (AlN and MgO) and the in?uence of the coating conditions on the resulting materials, superconducting and/or RF properties will be investigated. Attention is be given to minimize the residual stress (intrinsic and thermal) with the choice of lattice match between the ?lm and substrate materials, the coating temperature, and to evaluate the coating methods used in terms of conformality for 3D structures. In second hand, as a proof of concept, the coating condi?tions developed will be used to prepare multi-layer superconductor/insulator/superconductor (S-I-S) ?lms having high quality factor and high gradient breakthrough potential. A thick Nb ?lm (> 1µm) could be used as a substrate. Particular attention is given to the interface between superconducting and insulator ?lms. For this work, various material analyses techniques have been used to character?ize each type of thin ?lm material: electron backscatter di?raction (EBSD), X-ray di?raction (XRD), high-resolution scanning electron microscopy (SEM), transmission electron microscopy (TEM), stylus and AFM pro?lometry, secondary ion mass spectroscopy (SIMS), scanning auger microscopy (SAM). Superconducting and RF measurements are also performed (RRR, Tc, and low-temperature SRF sur- face impedance, SQUID-magnetometry). The insight gained from this project on the physics involved in RF superconductivity of layered structures open the way to enable major reductions in both capital and operating costs associated with future particle accelerators across the spectrum from low foot?print compact machines to energy frontier facilities. Realization of quality thin ?lm SRF cavities may dramatically change the cost structure of acceleration systems and signi?cantly improve performance consistency and reliability.

VALENTE-FELICIANO, Anne-Marie↗
DOE OSTI2021

Tailoring the Redox Reactions for High-Capacity Cycling of Cation-Disordered Rocksalt Cathodes

Cation-disordered rocksalts (DRXs) have emerged as a new class of high-capacity Li-ion cathode materials. One unique advantage of the DRX chemistry is the structural flexibility that substantially lessens the elemental constraints in the crystal lattice, such as Li content, choice of transition metal redox center paired with appropriate d 0 metal, and incorporation of F anion, which allows optimization of the key redox reactions. Herein, a series of the DRX oxyfluorides based on the Mn redox have been designed and synthesized. By tailoring the stoichiometry of the DRX compositions, high-capacity cycling by promoting the cationic Mn 2+ /Mn 4+ redox reactions while suppressing those from anionic O is successfully demonstrated. A highly fluorinated DRX compound, Li 1.2 Mn 0.625 Nb 0.175 O 1.325 F 0.675 (M 0.625 F 0.675 ), delivers a capacity of ≈170 mAh g -1 at C/3 for 100 cycles. Furthermore, this work showcases the concept of balancing the cationic and anionic redox reactions in the DRX cathodes for improved electrochemical performance through the rational composition design.

25 ENERGY STORAGE↗
DOE OSTI2016

A three-dimensional numerical modelling of the PHOENIX-SPES charge breeder based on the Langevin formalism

A Charge Breeder (CB) is a crucial device of an ISOL facility, allowing post-acceleration of radioactive ions: it accepts an incoming 1+ beam, then multiplying its charge with a highly charged q+ beam as an output. The overall performances of the facility (intensity and attainable final energy) critically depend on the charge breeder optimization. Experimental results collected along the years confirm that the breeding process is still not fully understood and room for improvements still exists: a new numerical approach has been therefore developed and applied to the description of a {sup 85}Rb{sup 1+} beam capture by the plasma of the 14.5 GHz PHOENIX ECR-based CB, installed at the Laboratoire de Physique Subatomique et de Cosmologie (LPSC), and adopted for the Selective Production of Exotic Species project under construction at Laboratori Nazionali di Legnaro. The results of the numerical simulations, obtained implementing a plasma-target model of increasing accuracy and different values for the plasma potential, will be described along the paper: results very well agree with the theoretical predictions and with the experimental results obtained on the LPSC test bench.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1995

The growth of low band-gap InAs on (111)B GaAs substrates

The use of low band-gap materials is of interest for a number of photovoltaic and optoelectronic applications, such as bottom cells of optimized multijunction solar cell designs, long wavelength light sources, detectors, and thermophotovoltaics. However, low band-gap materials are generally mismatched with respect to lattice constant, thermal expansion coefficient, and chemical bonding to the most appropriate commercially available substrates (Si, Ge, and GaAs). For the specific case of III-V semiconductor heteroepitaxy, one must contend with the strain induced by both lattice constant mismatch at the growth temperature and differences in the rates of mechanical deformation during the cool down cycle. Several experimental techniques have been developed to minimize the impact of these phenomena (i.e., compositional grading, strained layer superlattices, and high-temperature annealing). However, in highly strained systems such as InAs-on-GaAs, three-dimensional island formation and large defect densities (greater than or equal to 10(exp 8)/ cm(exp -2)) tend to limit their applicability. In these particular cases, the surface morphology and defect density must be controlled during the initial stages of nucleation and growth. At the last SPRAT conference, we reported on a study of the evolution of InAs islands on (100) and (111)B GaAs substrates. Growth on the (111)B orientation exhibits a number of advantageous properties as compared to the (100) during these early stages of strained-layer epitaxy. In accordance with a developing model of nucleation and growth, we have deposited thin (60 A - 2500 A), fully relaxed InAs films on (111)B GaAs substrates. Although thicker InAs films are subject to the formation of twin defects common to epitaxy on the (111)B orientation, appropriate control of the growth parameters can greatly minimize their density. Using this knowledge base, InAs films up to 2 microns in thickness with improved morphology and structural quality have been grown on (111)B GaAs substrates, thereby enabling the measurement of electronic and optical properties.

Welser, R. E.↗
DOE OSTI2017

The effects of space charge on the dynamics of the booster synchrotron in the Jefferson Lab EIC

Optimization of the booster synchrotron design to operate in the extreme space-charge dominated regime is proposed. This study is motivated by the ultra-high luminosity promised by the JLEIC accelerator complex, which poses several beam dynamics and lattice design challenges for its individual components. We examine the effects of space charge on the dynamics of the booster synchrotron for the proposed JLEIC electron ion collider. This booster will inject and accumulate protons and heavy ions at an energy of 285 MeV and then engage in a process of acceleration and electron cooling to bring it to its extraction energy of 7 GeV. This would then be sent into the ion collider ring part of JLEIC. In order to examine the effects of space charge on the dynamics of this process we use the software SYNERGIA. We model both the initial coasting beam as well as proposed acceleration bunch properties to evaluate the best methods of creating the JLEIC beam.

Nissen, Edith↗
NASA NTRS2020

Jig Twist Optimization of Mach 0.745 Transonic Truss-Braced Wing Aircraft and High-Fidelity CFD Validation

This paper presents a jig twist optimization study of Mach 0.745 Transonic Truss-Braced Wing (TTBW) aircraft using an in-house developed aero-structural analysis solver VSPAERO coupled to BEAM3D. A vortex-lattice model of the TTBW model is developed, and a transonic and viscous flow correction method is implemented in the VSPAERO model to account for transonic and viscous flow effects. A correction method for the wing-strut interference aerodynamics is developed and applied to the VSPAERO solver. Also, a structural dynamic finite-element model of the TTBW aircraft is developed. This finite-element model includes the geometric nonlinear effect due to the tension in the struts which causes a deflection-dependent nonlinear stiffness. The VSPAERO model is coupled to the corresponding finite-element model to provide a rapid aero-structural analysis. A flight condition corresponding to Mach 0.745 at 42000 ft is selected for the TTBW aircraft jig twist optimization to reduce the drag coefficient. After the design is implemented, the drag coefficient of the twist optimized TTBW aircraft is reduced about 8 counts. At the end, a high-fidelity CFD solver FUN3D is used to validate the design.

Xiong, Juntao↗
NASA NTRS2020

Jig Twist Optimization of Mach 0.745 Transonic Truss-Braced Wing Aircraft and High-Fidelity CFD Validation

This paper presents a jig twist optimization study of Mach 0.745 Transonic Truss-Braced Wing (TTBW) aircraft using an in-house developed aero-structural analysis solver VSPAERO coupled to BEAM3D. A vortex-lattice model of the TTBW model is developed, and a transonic and viscous flow correction method is implemented in the VSPAERO model to account for transonic and viscous flow effects. A correction method for the wing-strut interference aerodynamics is developed and applied to the VSPAERO solver. Also, a structural dynamic finite-element model of the TTBW aircraft is developed. This finite-element model includes the geometric nonlinear effect due to the tension in the struts which causes a deflection-dependent nonlinear stiffness. The VSPAERO model is coupled to the corresponding finite-element model to provide a rapid aero-structural analysis. A design flight condition corresponding to Mach 0.745 at 42000 ft is selected for the TTBW aircraft jig twist optimization to reduce the drag coefficient. After the design is implemented, the drag coefficient of the twist optimized TTBW aircraft is reduced about 8 counts. At the end, a high-fidelity CFD solver FUN3D is used to validate the design.

BEAM3D↗
DOE OSTI2022

Finite-volume pionless effective field theory for few-nucleon systems with differentiable programming

Finite-volume pionless effective field theory provides an efficient framework for the extrapolation of nuclear spectra and matrix elements calculated at finite volume in lattice QCD to infinite volume, and to nuclei with larger atomic number. In this work, it is demonstrated how this framework may be implemented via a set of correlated Gaussian wave functions optimized using differentiable programming and via solution of a generalized eigenvalue problem. This approach is shown to be significantly more efficient than a stochastic implementation of the variational method based on the same form of correlated Gaussian wave functions, yielding comparably accurate representations of the ground-state wave functions with an order of magnitude fewer terms. The efficiency of representation allows such calculations to be extended to larger systems than in previous work. Further, the method is demonstrated through calculations of the binding energies of nuclei with atomic number A ϵ {2,3,4} in finite volume, matched to lattice QCD calculations at quark masses corresponding to m π = 806 MeV, and infinite-volume effective field theory calculations of A ϵ {2,3,4,5,6} systems based on this matching.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization

Zirconium nitride (ZrN) exhibits exceptional mechanical, chemical, and electrical properties, which make it attractive for a wide range of technological applications, including wear-resistant coatings, protection from corrosion, cutting/shaping tools, and nuclear breeder reactors. Despite its broad usability, an atomic scale understanding of the superior performance of ZrN, and its response to external stimuli, for example, temperature, applied strain, and so on, is not well understood. This is mainly due to the lack of interatomic potential models that accurately describe the interactions between Zr and N atoms. To address this challenge, we develop a modified embedded atom method (MEAM) interatomic potential for the Zr–N binary system by training against formation enthalpies, lattice parameters, elastic properties, and surface energies of ZrN (and, in some cases, also Zr3N4) obtained from density functional theory (DFT) calculations. The best set of MEAM parameters are determined by employing a multiobjective global optimization scheme driven by genetic algorithms. Our newly developed MEAM potential accurately reproduces structure, thermodynamics, energetic ordering of polymorphs, as well as elastic and surface properties of Zr–N compounds, in excellent agreement with DFT calculations and experiments. As a representative application, we employed molecular dynamics simulations based on this MEAM potential to investigate the atomic scale mechanisms underlying fracture of bulk and nanopillar ZrN under applied uniaxial strains, as well as the impact of strain rate on their mechanical behavior. These simulations indicate that bulk ZrN undergoes brittle fracture irrespective of the strain rate, while ZrN nanopillars show quasi-plasticity owing to amorphization at the crack front. The MEAM potential for Zr–N developed in this work is an invaluable tool to investigate atomic-scale mechanisms underlying the response of ZrN to external stimuli (e.g, temperature, pressure etc.), as well as other interesting phenomena such as precipitation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗
DOE OSTI2025

Optimizing ensemble NV − spin properties of fluorescent diamond microparticles by systematic low pressure high temperature annealing

Low pressure high temperature annealing is a means for driving nitrogen and defect diffusion in diamond to reduce internal lattice damage without the need for technically complicated high-pressure cells. Herein, we perform a systematic time (5, 15, and 30 min) and temperature (1200 °C–1800 °C) study of effects of low-pressure high temperature annealing on photoluminescence, spin concentrations, and spin relaxation properties of NV centers in ca. 3 μm synthetic type 1b diamond particles. Annealing in the temperature range of ca. 1400 °C–1700 °C for even 5 min leads to a higher optically detected magnetic resonance contrast as compared to standard annealing at 900 °C for 2 h. Particles annealed at 1700 °C for 5 min exhibit a contrast close to about 13% as compared to about 9% for those annealed at 900 °C for 2 h. A reduction in the zero-field splitting strain parameter from E ≈ 4.5 MHz to ≈ 2.5 MHz and spectral linewidth from Δν ≈ 7 MHz to ≈ 4 MHz are observed even after 5 min annealing at 1700 °C. Improvements in these spectral parameters resulted in a roughly 2-fold reduction in the noise level of temperature monitoring experiment utilizing an ensemble of NV centers in the particles. Annealing in the temperature range of 1600 °C for 15 or 30 min or 1700 °C for 5 min resulted in NV T 1 relaxation times approaching ca. 5 ms typically observed for bulk diamond. Quantitative electron paramagnetic resonance (EPR) allowed for estimations of thermal activation energies of paramagnetic center annihilation. Monitoring the primary defect concentration (P1 and other defects with half integer spins) and utilizing second order kinetic modeling, an activation energy of 3.63 ± 0.28 eV was estimated. Alternatively, using the NV half field EPR signal and first order kinetic modeling, a similar activation energy 3.89 ± 0.29 eV was estimated.

NV centers↗
DOE OSTI2025

𝜂 and 𝜂′ Production in 𝐽/𝜓 Radiative Decays from Quantum Chromodynamics

We present a first principles calculation within quantum chromodynamics (QCD) of the radiative decays of the 𝐽/𝜓 into the light pseudoscalar mesons 𝜂 and 𝜂′. Within a lattice computation we obtain the transition form factors as a function of photon virtuality from the timelike region, accessible experimentally via the “Dalitz” decay 𝐽/𝜓 →𝑒 + ⁢𝑒 − ⁢𝜂 (′) , through to the real photon point corresponding to 𝐽/𝜓 →𝛾⁢𝜂 (′) . This is the first calculation in lattice QCD with two (heavier than physical) degenerate flavors of light quark and a heavier strange quark, in which the 𝜂′ appears as the first excited state with pseudoscalar isoscalar quantum numbers. We access it reliably by using variationally optimized operators , the use of which also improves the purity of the 𝐽/𝜓 and 𝜂 signals, reducing systematic uncertainties. High quality results at a large number of kinematic points are obtained in a typically noisy disconnected process by using a novel correlator averaging procedure. Our results show the expected enhanced production of the 𝜂′ over the 𝜂 in this process, and suggest that the demonstrated lattice technology is suitable for future calculations considering processes in which light meson resonances are produced.

form factors↗
DOE OSTI2022

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Scandium (Sc)-doped aluminum nitride (AlN) exhibits improved piezoelectric properties, which is favorable for sensor applications. Although many experimental studies exist to fine tune the material properties for design purposes, an atomistic level understanding of the structure-property (S-P) relationships is needed, which is the aim of this work. Molecular dynamics can be used to understand the S-P relationships. However, the limited availability of suitable force fields has been a major challenge for accurate property predictions. In this article, a robust force field calibration method using a scalable multi-objective Bayesian optimization approach is presented. Optimizations with three, six, and eight objectives are applied to calibrate aluminum scandium nitride force fields based on the piezoelectric characteristics, modulus of elasticity, and lattice parameters at different Sc-doped levels. Furthermore, the performances of the different force fields are compared, and the performance of the higher dimensional objective problems is discussed. The highly scalable molecular dynamics force field development method is successfully implemented, resulting in the creation of several aluminum scandium nitride molecular dynamics force fields for piezoelectric applications at varying Sc dope levels.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Extraordinary role of Hg in enhancing the thermoelectric performance of p-type SnTe

We report several synergistic effects in Hg alloying of SnTe to enhance the power factor and overall figure of merit ZT. Hg alloying decreases the energy separation between the two valence bands, leading to pronounced band convergence that improves the Seebeck coefficient. Hg alloying of SnTe also significantly enlarges the band gap thereby effectively suppressing the bipolar diffusion. Collectively, this results in high ZT of similar to 1.35 at 910 K for 2% Bi-doped SnTe with 3% HgTe. The solubility limit of Hg in SnTe is less than 3 mol%, and above this level we observe HgTe precipitates in the SnTe matrix, typically trapped at grain boundary triple junctions. The strong point defect scattering of phonons caused by Hg alloying coupled with mesoscale scattering via grain boundaries contributes to a great reduction of lattice thermal conductivity. The multiple synergistic roles that Hg plays in regulating the electron and phonon transport in SnTe provide important new insights into continued optimization of SnTe-based and related materials.

Tan, Gangjian↗
DOE OSTI2017

Structural origins of broadband emission from layered Pb–Br hybrid perovskites

Through structural and optical studies of a series of two-dimensional hybrid perovskites, we show that broadband emission upon near-ultraviolet excitation is common to (001) lead-bromide perovskites. Importantly, we find that the relative intensity of the broad emission correlates with increasing out-of-plane distortion of the Pb–(μ-Br)–Pb angle in the inorganic sheets. Temperature- and power-dependent photoluminescence data obtained on a representative (001) perovskite support an intrinsic origin to the broad emission from the bulk material, where photogenerated carriers cause excited-state lattice distortions mediated through electron–lattice coupling. In contrast, most inorganic phosphors contain extrinsic emissive dopants or emissive surface sites. The design rules established here could allow us to systematically optimize white-light emission from layered hybrid perovskites by fine-tuning the bulk crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Rapid change of superconductivity and electron-phonon coupling through critical doping in Bi-2212

Electron-boson coupling plays a key role in superconductivity for many systems. However, in copper-based high–critical temperature ( T c ) superconductors, its relation to superconductivity remains controversial despite strong spectroscopic fingerprints. In this study, we used angle-resolved photoemission spectroscopy to find a pronounced correlation between the superconducting gap and the bosonic coupling strength near the Brillouin zone boundary in Bi 2 Sr 2 CaCu 2 O 8+δ . The bosonic coupling strength rapidly increases from the overdoped Fermi liquid regime to the optimally doped strange metal, concomitant with the quadrupled superconducting gap and the doubled gap-to- T c ratio across the pseudogap boundary. This synchronized lattice and electronic response suggests that the effects of electronic interaction and the electron-phonon coupling (EPC) reinforce each other in a positive-feedback loop upon entering the strange-metal regime, which in turn drives a stronger superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗