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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Edge-localized-mode simulation in CFETR steady-state scenario

We report the EPED1 model and self-consistent core-pedestal coupling in integrated modeling are used to design the pedestal structure of the China Fusion Engineering Testing Reactor (CFETR) steady-state scenario. The key parameters, such as β p and q 95 , are based on the grassy edge-localized-mode (ELM) experimental database. In this work, we use the BOUT++ six-field two-fluid code to simulate the onset of the ELM in the CFETR steady-state scenario. The ELM size is around 0.2% in nonlinear simulations, which is in the experimental range of the grassy ELM discharges, 0.1%–1% observed in multiple tokamak devices. Linear and nonlinear simulations show that the dominant high-n ballooning modes peak around n = 40. Compared to type-I ELM crashing dynamics, grassy ELM crashing has a smaller initial crash and is then followed by three phases of turbulence spreading, which are dominated by multi-modes, a high-n mode of n = 45 and low-n mode of n = 5, respectively. In contras to type-I ELM, the perturbation of the high-n mode has a narrow width around ψ = 0.95, and magnetic island formation and reconnection occur only beyond ψ = 0.95, leading to a small initial crash. Mode–mode interaction in the multi-mode coexistence stage stops the growth of individual modes and reduces the transport of particles and heat, and these are the two reasons why the ELM size is small. In–out asymmetry of transient heat flux with a ratio of E out /E in = 3.5 is found during grassy ELM crash. The rise and delay times of the heat flux match the calculation from the free-streaming model. To evaluate the erosion of the divertor target, the energy fluence at the outer divertor target is calculated, which is 0.029 MJ m -2 , 5.5 times smaller than the tungsten melting limit 0.16 MJ m -2 . The calculated energy fluency still follows the experimental scaling law from type-I ELM experiments. The fluctuation eddies in the toroidal direction show a filament structure at the outer mid-plane. Parallel heat flux patterns with a toroidal mode number n = 10 are found at the outer divertor with an amplitude of 680 MW m -2 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

On discriminating tokamak sawtooth crash models via localized density and temperature measurements

The core electron temperature drops rapidly during the sawtooth crash in tokamak plasmas, which causes heat loss and may lead to fast particle losses or even a disruption. Several models have been proposed for the periodic crash, including the Kadomtsev model with magnetic reconnection and the quasi-interchange model with the growth of higher-mode-number pressure-driven instabilities. 3D MHD simulations were performed for these two models with a goal to develop intuition and to predict qualitatively how different types of sawtooth will appear in various diagnostics. The structures of electron density ne and electron temperature Te show a dominant (1, 1) mode for the Kadomtsev case and a dominant (4, 4) mode for the quasi-interchange case. The oscillations of ne and Te have a positive correlation near the inversion layer for both cases, while their frequencies and amplitudes are different depending on the dominant modes. Particularly, for the Kadomtsev case, we find a relation between the amount of flux reconnected during a sawtooth event and ne or Te oscillations. Therefore, we connect recently developed measurement capabilities for ne and Te to the internal sawtooth behavior. We propose that this method of analysis can help in identifying the type of sawtooth in future experiments augmented by simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups

Vibrational sum frequency generation (SFG) spectroscopy has been extensively used for obtaining structural information of molecular functional groups at two-dimensional (2D) interfaces buried in the gas or liquid medium. Although the SFG experiment can be done elegantly, interpreting the measured intensity in terms of molecular orientation with respect to the lab coordinate is quite complicated. One of the main reasons is the difficulty of determining the hyperpolarizability tensors of even simple molecules that govern their SFG responses. The single-bond polarizability derivative (SBPD) model has been proposed to estimate the relative magnitude of SFG-active hyperpolarizability by assuming that the perturbation associated to each vibration is negligible. In this study, density functional theory (DFT) was used to calculate the polarizability and dipole derivative tensors of the CH 3 stretch mode of CH 3 I, CH 3 CH 2 I, CH 3 OH, CH 3 CH 2 OH. Then, the hyperpolarizability tensors of symmetric and asymmetric vibration modes were calculated considering the Boltzmann distribution of representative conformers, which allowed theoretical calculation of their SFG intensities at all polarization combinations as a function of the tilt angle of the CH 3 group with respect to the surface normal direction. Then the ratios of the calculated SFG intensities for the CH 3 peaks used in experimental studies for the CH 3 tilt angle determination were compared. This comparison clearly showed the effect of vibrational coupling among neighboring functional groups. As a result, this study presents new parameters that can be used in determining the average tilt angle of the CH 3 group at the 2D interface with SFG measurements as well as limitations of the method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fracture toughness evaluation for Zr-4 clad tubing structure with pellet inserts

Applying fracture mechanics approach to spent nuclear fuel (SNF) system reliability investigation is warranted due to the inherent flaws and hydride structures existed in a SNF system after nuclear reactor operation. However, none of the existing fracture toughness data deal with fuel cladding specific geometry or spent fuel material conditions, such as cladding structure with the pellet-inserts and the associated pellet clad mechanical interactions induced mixed-mode damage mechanisms. Thus, the development of an intrinsic fracture mechanics approach that is suitable for SNF materials is needed. Due to thin wall and small dimension of clad tubing structure, the spiral notch torsion test (SNTT) method of small specimen approach was used to estimate the clad tubing structure fracture toughness. The estimated fracture toughness for Zr-4 cladding with alumina-pellet inserts are presented in this report. For SNTT samples with a short or medium crack length, between 5.4-mm and 8-mm, the estimate JIQ upon fracture initiation for the baseline Zr-4 cladding is at 50 kJ/m2 with 2-sigma uncertainty of 3.26 kJ/m2, and the associated KIQ is at 67.46 MPa√m. For SNTT samples with a long crack length, around 13-mm, the crack initialization is deviated from that of the Mode-I tensile fracture and appears to be a mixed-mode fracture of Mode I – tensile stress and Mode III – out of plane shear stress; the estimated JMQ is at 18.9 kJ/m2, the associated KMQ is at 41.4 MPa√m.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra

A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra is described. The fluorescent intensity If is linearly proportional to the absorption coefficient μ. For studies of surface structures around an element (κ) the fluorescence detection is often the mode of choice. However, the measurement may suffer from a self-absorption (SA) effect which nonlinearly distorts the spectra. The effect is severe when κ is concentrated or the measurements are carried out in certain geometries. Here, the correlations among emission events in compounds are examined following resonance X-ray core-electron excitation within κ. Under conditions leading to SA, If emitted from κ apparently has a conjugated relationship with the fluorescent intensities simultaneously emitted from other elements (ξ). Normalizing the former (κ) by the latter (ξ) will largely remove SA effects and reduce this nonlinear problem to a tractable linear problem. This does result in a moderate reduction of the spectral amplitude due to the so-called secondary emission from ξ excited by the emission from κ. Nonetheless, the resulting spectra will allow one to accurately determine bond distances and disorder and, in some respects, can be superior to spectra obtained via the absorption channel. For μξ < μκ and grazing incidence geometry, the amplitude reduction can be small and simple normalization is sufficient to restore the spectral integrity with remarkable accuracy. This has been instrumental in unravelling the surface and subsurface structures around cations in amorphous Ga–In–O and Zn–Sn–O films which are otherwise inaccessible due to severe SA effects. This method has also been applied to several samples with μξ ≃ μκ to examine its applicability. For these samples, the amplitude reduction is 12 ± 4% versus their standards for the data measured with the classical 45°/45° geometry. This experimental method is easy to implement. Since If from κ and ξ are measured by the same detector system, it is also superior to other methods in removing systematic errors such as detector system nonlinearity, electronic noise, and some beam instabilities, and in removing spectral imperfections due to, for example, SA effects, diffraction effects and sample inhomogeneity. The distortions resulting from the latter can be severe in the spectra measured in transmission mode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Affinity propagation clustering of full-field, high-spatial-dimensional measurements for robust output-only modal identification: A proof-of-concept study

Determination of the model order is a challenging problem in system identification, especially in output-only or operational modal identification where some modes are weakly excited. While existing methods such as the stabilization diagram method (spectral information) are effective, they do not scale to high-dimensional data, which is usually needed for high-fidelity characterization of structural dynamics and has been made available in the emerging full-field measurement techniques using optical methods such as photogrammetry and laser vibrometers. In this proof-of-concept study we present a new non-parametric, data-driven approach for robust output-only identification of high-spatial-dimensional modal parameters of basic structures by efficiently processing and interactively exploiting the full-field measurement (i.e., very dense spatial measurement points). Specifically, we first over-estimate the system model once, producing a pool of candidate modes associated with their modal frequencies and full-field, high-spatial-dimensional mode shapes. This is accomplished by a data-driven method termed affinity propagation clustering (APC), where the active clusters, which are the active modes in our formulations, emerge from the "message-passing" procedure and does not require a pre-determination of the cluster number (mode or model order). Next, rather than using the spectral information to distinguish the physical and spurious modes in the stabilization diagram method, we exploit and visualize the spatial, full-field mode shape associated with each candidate mode to do so. We conduct extensive experiments on basic structural models with comparisons to a few existing methods. The results indicate that the new method is computationally efficient for identifying high-spatial-dimensional modal parameters, and robust to identify weak modes by exploiting the full-field measurement. We also discuss its applicability and limitations for structures with complex geometry (shapes).

42 ENGINEERING↗
DOE OSTI2021

An FEM-Based Peridynamic Model for Failure Analysis of Unidirectional Fiber-Reinforced Laminates

To predict the mixed damage modes of unidirectional fiber-reinforced polymer (FRP) laminates under dynamic loading, an FEM-based peridynamic model is introduced in this paper. Based on its geometric structure and material composition, a long fiber lamina is considered a transversely isotropic medium as a result of homogenization at the meso-scale. The laminated structure is modeled by stacking surface mesh layers with arbitrary fiber angles along the thickness direction. The peridynamic bonds between Gauss points connect the separated elements. These bonds are classified as inner-layer bonds and inter-layer bonds. To represent the anisotropy of a laminate, the micro-elastic modulus of the inner-layer and inter-layer bonds is calculated from the anisotropic engineering material constants separately. To capture complex failure behaviors of laminate structures, an empirical damage model is proposed for the tension/ compression breakage of peridynamic bonds. This damage model can control the in-plane and delamination failure process. Finally, benchmark tests are conducted to validate the elastic response of laminates under dynamic loading. In terms of damage analysis, the proposed model can capture the complex damage modes and resistive force of laminate structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials A Ta 2 V 2 O 11 ( A = Sr, Pb)

Complex vanadates of tantalum(V), such as ATa 2 V 2 O 11 (A = Sr, Pb), are rare and underrated materials, which have potential application domains that could be substantially expanded, mitigating the existing controversy on their atomic and electronic organization. Herein, we present a thorough structural examination combining synchrotron powder X-ray diffraction-aided distortion mode analysis with computational methods to study hettotypes of SrTa 2 V 2 O 11 (STVO) and PbTa 2 V 2 O 11 (PTVO). Being distinct from the perovskite family due to the presence of [VO 4 ] groups, both compounds are polar dielectric materials with certain similarities to SBT and PBT Aurivillius phases. Applying the model of anions of metallic matrices to the analysis of electron localization functions calculated on top of as-established equilibrium structures helps retrace the effects in the Sr and Pb surroundings on the respective crystal packings of STVO and PTVO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Impact of Individual Structural Defects in GaAs Solar Cells: A Correlative and In Operando Investigation of Signatures, Structures, and Effects

Defects usually degrade device performance. Thus, many techniques and effort are devoted to studying semiconductor defects. However, it is rarely known: i) how individual defects affect device performance; ii) how the impact depends on the device operating conditions; iii) how the impact varies from one defect to another; and iv) how these variations are correlated to the microscopic-scale defect structure. To address these crucial questions, an array of correlative and spatially resolved techniques, including electroluminescence, photoluminescence, Raman, I–V characteristics, and high-resolution electron microscopy, are used to characterize dislocation defects in GaAs solar cells. Significantly, the study is carried out in a series mode and in operando. This approach provides quantitative and definitive correlation between the atomistic structure of defects and their explicit effects on device performance, thus giving unprecedented insight into defect physics.

dislocation defects↗
DOE OSTI2022

On the use of vibronic coherence to identify reaction coordinates for ultrafast excited-state dynamics of transition metal-based chromophores

In this study, the question of whether one can use information from quantum coherence as a means of identifying vibrational degrees of freedom that are active along an excited-state reaction coordinate is discussed. Specifically, we are exploring the notion of whether quantum oscillations observed in single-wavelength kinetics data exhibiting coherence dephasing times that are intermediate between that expected for either pure electronic or pure vibrational dephasing are vibronic in nature and therefore may be coupled to electronic state-to-state evolution. In the case of a previously published Fe(ιι) polypyridyl complex, coherences observed subsequent to 1 A 1 → 1 MLCT excitation were linked to large-amplitude motion of a portion of the ligand framework; dephasing times on the order of 200–300 fs suggested that these degrees of freedom could be associated with ultrafast (~100 fs) conversion from the initially formed MLCT excited state to lower-energy, metal-centered ligand-field excited state(s) of the compound. Incorporation of an electronically benign but sterically restrictive Cu(ι) ion into the superstructure designed to interfere with this motion yielded a compound exhibiting a ~25-fold increase in the compound’s MLCT lifetime, a result that was interpreted as confirmation of the initial hypothesis. However, new data acquired on a different chemical system – Cr(acac') 3 (where acac' represents various derivatives of acetylacetonate) – yielded results that call into question this same hypothesis. Coherences observed subsequent to 4 A 2 → 4 T 2 ligand-field excitation on a series of molecules implicated similar vibrational degrees of freedom across the series, but exhibited dephasing times ranging from 340 fs to 2.5 ps without any clear correlation to the dynamics of excited-state evolution in the system. Taken together, the results obtained on both of these chemical platforms suggest that while identification of coherences can indeed point to degrees of freedom that should be considered as candidate modes for defining reaction trajectories, our understanding of the factors that determine the interplay across coherences, dephasing times, and electronic and geometric structure is insufficient at the present time to view this parameter as a robust metric for differentiating active versus spectator modes for ultrafast dynamics.

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

Isotope effects on transport in LHD

Abstract Isotope effects are one of the most important issues for predicting future reactor operations. Large helical device (LHD) is the presently working largest stellarator/helical device using super conducting helical coils. In LHD, deuterium experiments started in 2017. Extensive studies regarding isotope effects on transport have been carried out. In this paper, the results of isotope effect studies in LHD are reported. The systematic studies were performed adjusting operational parameters and nondimensional parameters. In L mode like normal confinement plasma, where internal and edge transport barriers are not formed, the scaling of global energy confinement time ( τ E ) with operational parameters shows positive mass dependence ( M 0.27 ; where M is effective ion mass) in electron cyclotron heating plasma and no mass dependence ( M 0.0 ) in neutral beam injection heating plasma. The non-negative ion mass dependence is anti-gyro-Bohm scaling. The role of the turbulence in isotope effects was also found by turbulence measurements and gyrokinetic simulation. Better accessibility to electron and ion internal transport barrier (ITB) plasma is found in deuterium (D) plasma than in hydrogen (H). Gyro kinetic non-linear simulation shows reduced ion heat flux due to the larger generation of zonal flow in deuterium plasma. Peaked carbon density profile plays a prominent role in reducing ion energy transport in ITB plasma. This is evident only in plasma with deuterium ions. New findings on the mixing and non-mixing states of D and H particle transports are reported. In the mixing state, ion particle diffusivities are higher than electron particle diffusivities and D and H ion density profiles are almost identical. In the non-mixing state, ion particle diffusivity is much lower than electron diffusivity. Deuterium and hydrogen ion profiles are clearly different. Different turbulence structures were found in the mixing and non-mixing states suggesting different turbulence modes play a role.

Physics↗
DOE OSTI2023

Precursor region with full phonon softening above the charge-density-wave phase transition in 2 H -TaSe 2

Research on charge-density-wave (CDW) ordered transition-metal dichalcogenides continues to unravel new states of quantum matter correlated to the intertwined lattice and electronic degrees of freedom. Here, we report an inelastic x-ray scattering investigation of the lattice dynamics of the canonical CDW compound 2H-TaSe 2 complemented by angle-resolved photoemission spectroscopy and density functional perturbation theory. Our results rule out the formation of a central-peak without full phonon softening for the CDW transition in 2H-TaSe 2 and provide evidence for a novel precursor region above the CDW transition temperature T CDW , which is characterized by an overdamped phonon mode and not detectable in our photoemission experiments. Thus, 2H-TaSe 2 exhibits structural before electronic static order and emphasizes the important lattice contribution to CDW transitions. Our ab-initio calculations explain the interplay of electron-phonon coupling and Fermi surface topology triggering the CDW phase transition and predict that the CDW soft phonon mode promotes emergent superconductivity near the pressure-driven CDW quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Wafer-scale waveguide sidewall roughness scattering loss characterization by image processing

Photonic integrated circuits (PICs) are vital for developing affordable, high-performance optoelectronic devices that can be manufactured at an industrial scale, driving innovation and efficiency in various applications. Optical loss of modes in thin film waveguides and devices is a critical measure of their performance. Thin film growth, lithography, masking, and etching processes are imperfect processes that introduce significant sidewall and top-surface roughness and cause dominating optical losses in waveguides and photonic structures. This roughness, as perturbations couple light from guided to far-field radiation modes, leads to scattering losses that can be estimated from theoretical models. Typically, with UV-based lithography, sidewall roughness is significantly larger than wafer-top surface roughness. Atomic force microscopy (AFM) imaging measurement gives a 3D and high-resolution roughness profile, but the measurement is inconvenient, costly, and unscalable for large-scale PICs and at wafer-scale. Here, we evaluate the sidewall roughness profile based on 2D high-resolution scanning electron microscope (SEM) imaging. We characterized the loss on two homemade nitride and oxide films on 3-inch silicon wafers with 12 waveguide devices on each and correlated the scattering loss estimated from a 2D image-based sidewall profile and theoretical Payne model. The lowest loss of guided fundamental transverse electric (TE 0 ) mode is found at 0.075 dB/cm at 633 nm across 24 devices, a record at visible wavelength. Our work shows 100% success (edge continuity span exceeding 95% of image width/height) in edge detection in image processing of all images to estimate autocorrelation function and optical mode loss. These demonstrations offer valuable insights into waveguide sidewall roughness and a comparison of experimental and 2D SEM image processing based loss estimations with applications in loss characterization at wafer-scale PICs.

Khurana, Mohit (ORCID:0000000207898672)↗
DOE OSTI2021

Vibrational Properties of Pristine and Lithium-Intercalated Black Phosphorous under High-Pressure

Structural evolution of Li-intercalated and pristine black phosphorous (BP) under high-pressure (up to ≈8 GPa) is studied using in situ Raman spectroscopy. Even though both materials show a monotonic blueshift of the out-of-plane vibrational mode (A 1 g ) with pressure, Li-intercalated BP do not show a blueshift until a threshold pressure (2.4 GPa) is reached to compensate the structural expansion caused by intercalation. However, the in-plane modes (B 2g and A 2 g) in each sample respond differently. In the mid-pressure region, they both show redshifts which in Li-intercalated BP is also followed by abrupt blueshifts. Such behavior indicates pressure-induced structural reorganizations inside the material. Computational modeling reveals the existence of a process of P-P bond breaking and reforming in the system due to the redistribution of intercalated Li atoms under pressure. This work shows the significance of combined effect of pressure and intercalation on structural changes in the search for new phases of BP and other two-dimensional (2D) materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The low frequency edge oscillation in alcator C-Mod and ASDEX upgrade I-mode

The low frequency edge oscillation (LFEO) is a low frequency fluctuation in many plasma quantities in the pedestal region of the I-Mode confinement regime. It is observed on Alcator C-Mod between 10–30 kHz and on ASDEX Upgrade between 5–10 kHz. On both tokamaks it has been previously identified as a geodesic acoustic mode (GAM), however the recent discovery of the edge temperature ring oscillation (ETRO) in a similar frequency and spatial location as the LFEO in I-Modes on EAST has called this identification into question. In this paper we investigate the LFEO on C-Mod and AUG using a variety of different experimental techniques including spectral analysis, magnetic mode number analysis, localization, and direct measurement of the LFEO zonal structure and propagation using a mirror Langmuir probe. This investigation has reconfirmed the identification of the LFEO as a GAM and determined that it has several key differences from the ETRO.

AUG↗
DOE OSTI2024

Molecular basis of TMED9 oligomerization and entrapment of misfolded protein cargo in the early secretory pathway

Intracellular accumulation of misfolded proteins causes serious human proteinopathies. The transmembrane emp24 domain 9 (TMED9) cargo receptor promotes a general mechanism of cytotoxicity by entrapping misfolded protein cargos in the early secretory pathway. However, the molecular basis for this TMED9-mediated cargo retention remains elusive. Here, we report cryo–electron microscopy structures of TMED9, which reveal its unexpected self-oligomerization into octamers, dodecamers, and, by extension, even higher-order oligomers. The TMED9 oligomerization is driven by an intrinsic symmetry mismatch between the trimeric coiled coil domain and the tetrameric transmembrane domain. Using frameshifted Mucin 1 as an example of aggregated disease-related protein cargo, we implicate a mode of direct interaction with the TMED9 luminal Golgi-dynamics domain. The structures suggest and we confirm that TMED9 oligomerization favors the recruitment of coat protein I (COPI), but not COPII coatomers, facilitating retrograde transport and explaining the observed cargo entrapment. Our work thus reveals a molecular basis for TMED9-mediated misfolded protein retention in the early secretory pathway.

Science & Technology - Other Topics↗
DOE OSTI2022

Multifunctional fiber-reinforced composites for passive sensing and energy harvesting with enhanced mechanical performance

Fiber-reinforced polymer composites (FRPCs) are valid alternatives to metals, especially in the aerospace industry, for their superior strength-to-weight ratio. FRPCs are generally manufactured by stacking layers of fibers and infusing them with epoxy-based adhesives to result in laminates. Such layer-by-layer structure often ensues a poor interlaminar property of the composites. Additionally, FRPCs can sustain complex damage modes because of their inherent anisotropic characteristics. For example, delamination can occur due to low-velocity impact at a subsurface level, which can result in premature catastrophic failures if undetected. Thus, structural monitoring is crucial to identify such damage. Point-based sensors (e.g., strain gauges, accelerometers, among many) can be embedded in the FRPCs for structural monitoring. However, their electrical power demand often embroils their usage. Therefore, the main objective of this research is to design and implement multifunctional composites that can simultaneously perform passive sensing and energy harvesting while exhibiting better mechanical performance. Previous research efforts have demonstrated that a continuous feed-through deposition of functional materials on fiber surfaces simultaneously enhanced the mechanical and sensing properties of the FRPCs. This study explores a similar approach to encode passive sensing and energy harvesting properties in the FRPCs by integrating ferroelectric microparticles on the fiber surfaces. Upon ensuring their superior interlaminar shear strength, sensing and energy harvesting properties were characterized through experimental studies. The outcome is a multifunctional composite fabricated by coating the fibers with functional microparticles through a high throughput, scalable, and low-cost approach that enables passive sensing, energy harvesting, and improved mechanical performance.

Gupta, Sumit↗