Results for “gradient structure” — Page 81

DOE OSTI2024

Microscopic understanding of the effects of impurities in low RRR SRF cavities

The SRF community has shown that introducing certain impurities into high-purity niobium can improve quality factors and accelerating gradients. We question why some impurities improve RF performance while others hinder it. The purpose of this study is to characterize the impurities of niobium coupons with a low residual resistance ratio (RRR) and correlate these impurities with the RF performance of low RRR cavities so that the mechanism of impurity-based improvements can be better understood and improved upon. The combination of RF testing, temperature mapping, frequency vs temperature analysis, and materials studies reveals a microscopic picture of why low RRR cavities experience low BCS resistance behavior more prominently than their high RRR counterparts. We evaluate how differences in the mean free path, grain structure, and impurity profile affect RF performance. The results of this study have the potential to unlock a new understanding on SRF materials and enable the next generation of high Q/high gradient surface treatments.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Microscopic Understanding of the Effects of Impurities in Low RRR SRF Cavities

The SRF community has shown that introducing certain impurities into high-purity niobium can improve quality factors and accelerating gradients. We question why some impurities improve RF performance while others hinder it. The purpose of this study is to characterize the impurities of niobium coupons with a low residual resistance ratio (RRR) and correlate these impurities with the RF performance of low RRR cavities so that the mechanism of impurity-based improvements can be better understood and improved upon. The combination of RF testing, temperature mapping, frequency vs temperature analysis, and materials studies reveals a microscopic picture of why low RRR cavities experience low BCS resistance behavior more prominently than their high RRR counterparts. We evaluate how differences in the mean free path, grain structure, and impurity profile affect RF performance. The results of this study have the potential to unlock a new understanding on SRF materials and enable the next generation of high Q/high gradient surface treatments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Microscopic Understanding of the Effects of Impurities in Low RRR SRF Cavities

The SRF community has shown that introducing certain impurities into high-purity niobium can improve quality factors and accelerating gradients. We question why some impurities improve RF performance while others hinder it. The purpose of this study is to characterize the impurities of niobium coupons with a low residual resistance ratio (RRR) and correlate these impurities with the RF performance of low RRR cavities so that the mechanism of impurity-based improvements can be better understood and improved upon. The combination of RF testing, temperature mapping, frequency vs temperature analysis, and materials studies reveals a microscopic picture of why low RRR cavities experience low BCS resistance behavior more prominently than their high RRR counterparts. We evaluate how differences in the mean free path, grain structure, and impurity profile affect RF performance. The results of this study have the potential to unlock a new understanding on SRF materials and enable the next generation of high Q/high gradient surface treatments.

Howard, K.↗

DOE OSTI2024

Microscopic understanding of the effects of impurities in low RRR SRF cavities

The SRF community has shown that introducing certain impurities into high-purity niobium can improve quality factors and accelerating gradients. We question why some impurities improve RF performance while others hinder it. The purpose of this study is to characterize the impurities of niobium coupons with a low residual resistance ratio (RRR) and correlate these impurities with the RF performance of low RRR cavities so that the mechanism of impurity-based improvements can be better understood and improved upon. The combination of RF testing, temperature mapping, frequency vs temperature analysis, and materials studies reveals a microscopic picture of why low RRR cavities experience low BCS resistance behavior more prominently than their high RRR counterparts. We evaluate how differences in the mean free path, grain structure, and impurity profile affect RF performance. The results of this study have the potential to unlock a new understanding on SRF materials and enable the next generation of high Q/high gradient surface treatments.

Howard, K.↗

DOE OSTI2018

Exact equations of state for nematics

We propose a novel approach to the solution of nematic Liquid Crystal models based on the derivation of a system of nonlinear wave equations for order parameters such that the occurrence of uniaxial and biaxial phase transitions can be interpreted as the propagation of a two-dimensional shock wave in the space of thermodynamic parameters. We obtain the exact equations of state for an integrable model of biaxial nematic liquid crystals and show that the classical transition from isotropic to uniaxial phase in absence of external fields is the result of a van der Waals type phase transition, where the jump in the order parameters is a classical shock generated from a gradient catastrophe at a non-zero isotropic field. The study of the equations of state provides the first analytical description of the rich structure of nematics phase diagrams in presence of external fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Simultaneous x-ray and neutron 4D tomographic study of drying-driven hydro-mechanical behavior of cement-based materials at moderate temperatures

The drying of cement-based materials is intimately related to their durability, which has significant economic, social and environmental repercussions. The evolution of the saturation of the pore network and the associated drying shrinkage are in fact leading causes of cracking and of the ensuing penetration of aggressive chemicals. This process is highly heterogeneous, due to the thermo-hydric spatial gradients developing in the material from the exposed surfaces to its core and because of local effects, driven by the intrinsically heterogeneous micro-structure (e.g., by the distribution of pores and aggregates). It follows that macroscopic, sample-scale measurements cannot fully disclose the complexity of the underlying processes. In the last few decades, significant advances in full-field techniques have allowed an unprecedented insight into these local processes. For cement-based materials, x-ray and neutron tomography lend themselves as ideal, and highly complementary, tools for the study of their thermo-hydro-mechanical behavior. Notably, the high sensitivity to density variations of x-ray imaging gives access to the developments of fractures, in 4D (3D + time). On the other hand, neutron tomography allows the study of the evolution of the moisture field in 4D, thanks to its high hydrogen sensitivity. The combination of these two techniques provides a unique insight in thermo-hydro-mechanical couplings, e.g., the effect of cracks on the water content field. This contribution presents novel 5D datasets (3D tomographies along time, plus truly simultaneous x-ray and Neutron rapid acquisitions) in-operando of a cement paste and of a concrete sample heated at moderate temperatures (up to 140{sup ∘}C). The analysis of this 5D data-set (once aligned in time and across modalities) allows for example a quantification of the 4D moisture profiles which were found to predict an overall water loss at hydric equilibrium coherent with the corresponding analytical analysis. In the cement paste sample, the x-ray dataset captures the evolution of an extensive cracking network, opening and propagation toward the core of the sample. A novel analysis procedure is here proposed which allows the extraction of these fractures and the analysis of their interplay with local drying as captured through neutron imaging. This for example reveals the depth of penetration of drying in the vicinity of the fractures along time, which is essential for the assessment and calibration of hydro-mechanical coupled models.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Shape optimization under uncertainty for rotor blades of horizontal axis wind turbines

We present a computational framework for the shape optimization of a Horizontal-Axis Wind Turbine (HAWT) rotor blade under uncertainty. Our framework integrates aerodynamic simulations based on the blade element method which utilizes reduced order models of the blade structure and wind load with design sensitivity analysis and nonlinear programming. The wind velocity is modeled as a stochastic process to account for variations in time and space. An additional stochastic process accounts for uncertainties in the structural material properties. The uncertainty propagation is based on a non-intrusive polynomial chaos expansion that allows accurate estimation of stochastic performance metrics such as generated power and structural compliance. Sensitivities of cost and constraint functions with respect to shape parameters namely twist angles are computed with an efficient scheme to enable gradient based optimization. To demonstrate the effect of uncertainty, designs obtained from optimization under uncertainty are compared to those obtained from deterministic optimization.

42 ENGINEERING↗

DOE OSTI2020

Exchange of Ions across the TiN/TaO x Interface during Electroformation of TaO x -Based Resistive Switching Devices

The valence change model describes the resistive switching in metal oxide-based devices as due to electroreduction of the oxide and subsequent electromigration of oxygen vacancies. Here, we present cross-sectional X-ray energy-dispersive spectroscopy elemental maps of Ta, O, N, and Ti in electroformed TiN/TaO 2.0 /TiN structures. O, N, and Ti were exchanged between the anode and the functional oxide in devices formed at high power (~1 mW), but the exchange was below the detection limit at low power (<0.5 mW). All structures exhibit a similar Ta-enriched and O-depleted filament formed by the elemental segregation in the functional oxide by the temperature gradient. The elemental interchange is interpreted as due to Fick’s diffusion caused by high temperatures in the gap of the filament and is not an essential part of electroformation.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Effect of curvature in the magnetic shear profile on micro-tearing modes in the tokamak pedestal

The pedestal region of a tokamak plasma differs from the core in several respects. This work emphasizes the magnetic shear profile in the pedestal which is distinctive for two reasons: the pedestal is close to a magnetic-field separatrix so that the q-profile is intrinsically steep, and the steep pedestal gradients cause a peak in the bootstrap current with obvious effects on q(r). In fact, the pedestal q-profile has a complicated structure yielding a curved magnetic shear profile. Global linear simulations suggest that such a q-profile could substantially affect the nature of micro-instabilities. Here, this paper analytically investigates this special feature of the pedestal, after appropriately modifying the slab-model field equations to allow for more complicated variation of the parallel wave vector. Surprisingly, the departure from a locally linear q profile (flat magnetic shear), even when small, supports a qualitatively novel mode whose width is fixed by curvature in the profile. The mode is unstable; its substantial growth rate is robust in the sense of persisting even when the q-profile modification is assumed to be small. However, this mode, originating from details of the q-profile, will not be found in a typical local ballooning gyrokinetic simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

Optimization of atomic coordinates and lattice parameters remains a significant challenge to the wide use of stochastic electronic structure methods such as quantum Monte Carlo (QMC). Measurements of the forces and stress tensor by these methods contain statistical errors, challenging conventional gradient-based numerical optimization methods that assume deterministic results. Additionally, forces are not yet available for some methods, wavefunctions, and basis sets and when available may be expensive to compute to sufficiently high statistical accuracy near energy minima, where the energy surfaces are flat. Here, we explore the use of Gaussian process based techniques to sample the energy surfaces and reduce sensitivity to the statistical nature of the problem. We utilize Latin hypercube sampling, with the number of sampled energy points scaling quadratically with the number of optimized parameters. Furthermore, we show these techniques may be successfully applied to systems consisting of tens of parameters, demonstrating QMC optimization of a benzene molecule starting from a randomly perturbed, broken symmetry geometry.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and surface structures of the metal, methane adsorption energy, and dissociation barrier are used to assess the functionals. A van der Waals corrected GGA functional (optPBE-vdW) and a metaGGA functional with van der Waals correction (MS PBEl-rVV10) are selected for ab initio molecular dynamics calculations of the sticking probability. Our results suggest that the use of these two functionals may lead to a better agreement with existing experimental results, thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2×1) surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

On the Properties of Isoparametric AlInGaAsP/InP Heterostructures

The effect of growth conditions on the structural perfection of AlInGaAsP/InP thin-film heterostructures is discussed. The key parameters determining the structural perfection and surface quality of thin AlInGaAsP epitaxial films grown on indium-phosphide substrates from the liquid phase in a temperature-gradient field are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Oxygen Inhomogeneity and Reversibility in Single Crystal LaNiO{sub 3-{delta}}.

LaNiO 3− δ single crystals have been obtained via high pressure floating zone growth under 149 bar of oxygen pressure. We find a radial gradient in the magnetic properties of specimens extracted from the as-grown boule, which we correlate with the appearance of ordered oxygen vacancy structures. This radial oxygen inhomogeneity has been characterized systematically using a combination of magnetization and X-ray scattering measurements. We establish the presence of rhombohedral ( R 3 ¯ c ), oxygen stoichiometric specimens at the periphery of the boule and the presence of a dilute concentration of ordered oxygen-deficient orthorhombic La 2 Ni 2 O 5 in the center. Furthermore, we demonstrate that the as-grown, oxygen-deficient central regions of the crystal can be annealed under high oxygen pressure, without loss of crystallinity, into fully oxygenated LaNiO 3 , recovering magnetic properties that are characteristic of stoichiometric specimens from the exterior region of the crystal. Thus, single crystals of LaNiO 3− δ possess oxygen content that can be reversibly modified under oxidizing and reducing conditions.

crystal growth↗

DOE OSTI2023

The Chemodynamics of the Stellar Populations in M31 from APOGEE Integrated-light Spectroscopy

We present an analysis of nearly 1000 near-infrared, integrated-light spectra from APOGEE in the inner ~7 kpc of M31. We utilize full-spectrum fitting with A-LIST simple stellar population spectral templates that represent a population of stars with the same age, [M/H], and [α/M]. With this, we determine the mean kinematics, metallicities, α abundances, and ages of the stellar populations of M31's bar, bulge, and inner disk (~4–7 kpc). We find a nonaxisymmetric velocity field in M31 resulting from the presence of a bar. The bulge of M31 is less metal-rich (mean [M/H] = $0.149$$^{+0.067}_{-0.081}$ dex) than the disk, features minima in metallicity on either side of the bar ([M/H] ~ -0.2), and is enhanced in α abundance (mean [α/M] = $0.281$$^{+0.035}_{-0.038}$). The disk of M31 within ~7 kpc is enhanced in both metallicity ([M/H] = $-0.023$$^{+0.050}_{-0.052}$) and α abundance ([α/M] = $0.274$$^{+0.020}_{-0.025}$). Both of these structural components are uniformly old at ≃12 Gyr. We find the mean metallicity increases with distance from the center of M31, with the steepest gradient along the disk major axis (0.043 ± 0.021 dex kpc -1 ). This gradient is the result of changing light contributions from the bulge and disk. The chemodynamics of stellar populations encodes information about a galaxy's chemical enrichment, star formation history, and merger history, allowing us to discuss new constraints on M31's formation. Our results provide a stepping stone between our understanding of the Milky Way and other external galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Turbulent shear flow of continuum plasma.

The turbulence structure of weakly ionized, continuum plasma is analyzed with emphasis on the turbulent fluctuation and the transport properties of the ionized species. The mean gradients of the velocity and ionized-species concentrations are considered to be uniform. It is assumed that the turbulence Reynolds number is small and that the turbulence field is homogeneous in order to close the dynamic equations of turbulence. It was found that the ratio of the Debye shielding length to the local integral scale of turbulence must be sufficiently small in order for the detailed quasi-neutrality to prevail. The condition of the detailed quasi-neutrality is necessary, in addition to the equal mean concentrations of electrons and ions, in order for the turbulence properties involving the electrons to be the same as those involving the ions.

Chung, P. M.↗

NASA NTRS1978

Growth parameters for aligned microstructures in directionally solidified aluminum-bismuth monotectic

Microstructures are shown for directionally solidified Al-3.4 wt pct Bi alloys with 0.2 wt pct Fe and 0.6 wt pct Fe additions. The third element causes the LI/SI + LII growth interface to become cellular. The bismuth forms at the cell nodes, appearing either as uniformly spaced arrays of spheres in the case of 0.2 wt pct Fe, or as an irregular network in the case of 0.6 wt pct Fe. Changes in the growth conditions which are known to control cellular structure are seen to have a similar effect on the bismuth spacing, with the cross sectional spacing varying as the inverse of G (Temperature gradient) x R(Growth rate).

Parr, R. A.↗

NASA NTRS1980

The core and the magnetic field of Uranus

The existence of a magnetic field on Uranus is suggested by the tentative observation of 0.5 MHz pulses from the planet which are analogous to the Jovian decametric radiation. Analysis of a recent three-layer model leads to the conclusion that the electrical conductivity, physical state, and thermal gradients are such that a thermally driven hydromagnetic dynamo is probably operating in the core. An investigation is conducted to see whether the considered structure is suitable for the generation of a field. It is found that the existence of a magnetic field on Uranus can be understood as being a natural result of gravitational differentiation in a liquid, metallic core. The presence of a heat source in the core implies that the central temperature is approximately 8400 K rather than 7000 K in the original model

Torbett, M.↗

NASA NTRS1988

An integrated approach to the synthesis of geometrically non-linear structures

An integrated approach to the minimum weight design of geometrically nonlinear three-dimensional truss structures with geometric imperfections, subject to inequality constraints on static displacements, stresses, local buckling and cross sectional areas, is investigated. The integrated structural synthesis problem involves design and response quantities as independent variables and equilibrium equations, describing the finite element model, as equality constraints. The nonlinear structural analysis and the optimization are thus merged together into a single process. A computer program developed to compute the constraint values and analytical gradients is coupled with a generalized reduced gradient algorithm to solve the integrated problem. Numerical results for a geometrically nonlinear shallow dome example problem are presented for various types of imperfections. Furthermore, it is found that the algorithm is capable of detecting and guarding against system as well as element elastic instability using equilibrium information only, that is, without imposing system and local buckling inequality constraints.

Smaoui, H.↗