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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models

A statistical analysis of internal stress fluctuations, defined as the difference between the local mean stress and stress on dislocations, is presented for deforming crystals with 3D discrete dislocation systems. Dislocation realizations are generated using dislocation dynamics simulations and the associated stress field is computed as a superposition of a regularized stress field of dislocation lines within the domain of the solution and a complementary stress field computed via a finite-element boundary value problem. The internal stress fluctuations of interest are defined by an ensemble of the difference between the stress on dislocation lines and the local mean field stress in the crystal. The latter is established in a piecewise fashion over small voxels in the crystal thus allowing the difference between the local average stress and stress on segments to be easily estimated. The results show that the Schmid stress (resolved shear stress) and Escaig stress fluctuations on various slip systems sampled over a random set of points follow a Cauchy (Lorentz) distribution at all strain levels, with the amplitude and width of the distribution being dependent on the strain. Finally, the implications of the Schmid and Escaig internal stress fluctuations are discussed from the points of view of dislocation cross-slip and the dislocation motion in continuum dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Characterization of the Polarization Beam Response of SPT-3G Using Point Sources

Precise measurements of cosmic microwave background (CMB) polarization require rigorous control of instrumental systematics. For the South Pole Telescope's third-generation camera (SPT-3G), which observes in three bands centered near 95, 150, and 220 GHz, accurate beam characterization is critical for interpreting the polarized mm-wave sky. We present direct measurements of SPT-3G's polarized beam response from observations of 100 bright extragalactic point sources. Previous SPT-3G power spectrum analyses introduced a phenomenological parameter, $β_{\rm pol}$, to describe the polarization preserved in beam sidelobes, and found evidence for significant depolarization from the requirement of inter-frequency polarization power spectrum consistency. Our direct measurements yield $β_{\rm pol}=0.89\pm0.10$ at 95 GHz, $1.08\pm0.10$ at 150 GHz, and $0.90\pm0.22$ at 220 GHz, indicating minimal sidelobe depolarization. We validate these results with systematic tests of posterior sampling versus bootstrap resampling, real-space versus Fourier-space analysis, temperature-to-polarization leakage handling, covariance determination, and source selection. Compared to values inferred from previous cosmological analyses, our results differ by an effective $1.3σ$. This apparent discrepancy is model dependent, because the point source analysis derives much of its $β_{\rm pol}$ constraining power from higher multipoles than the power spectrum analysis. These measurements therefore admit three explanations for the frequency-dependent residuals observed in the power spectrum analysis: a statistical fluctuation, the need for more sophisticated polarized beam models, or systematics other than beam depolarization.

de Haan, T. [KEK, Tsukuba]↗
DOE OSTI2022

On the Existence of Fast Modes in Compressible Magnetohydrodynamic Turbulence

Abstract We study the existence and properties of fast magnetosonic modes in 3D compressible MHD turbulence by carrying out a number of simulations with compressible and incompressible driving conditions. We use two approaches to determine the presence of fast modes: mode decomposition based on spatial variations only and spatio-temporal 4D fast Fourier transform (4D FFT) analysis of all fluctuations. The latter method enables us to quantify fluctuations that satisfy the dispersion relation of fast modes with finite frequency. Overall, we find that the fraction of fast modes identified via the spatio-temporal 4D FFT approach in total fluctuation power is either tiny with nearly incompressible driving or ∼2% with highly compressible driving. We discuss the implications of our results for understanding the compressible fluctuations in space and astrophysical plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Fluctuation cepstral scanning transmission electron microscopy of mixed-phase amorphous materials

Four-dimensional scanning transmission electron microscopy (4D-STEM) is a versatile analytical tool for characterizing materials structural properties. However, extending such analysis to disordered materials is challenging, especially in technologically important samples with mixed ordered and disordered phases. Here, in this work, we present a new 4D-STEM method, called fluctuation cepstral STEM (FC-STEM), based on the fluctuation analysis of cepstral transform of diffraction patterns. The peaks in the associated transformation relate to inter-atomic distances in a thin sample. By varying the real-space range over which fluctuations are calculated, distinct ordered and disordered phases can be mapped in a diffractive image reconstruction. We demonstrate the principles of FC-STEM by characterizing a silicon anode, harvested from a cycled lithium-ion battery. A mixture of amorphous and nanocrystalline silicon, graphitic carbon, and electrolyte by-products is identified and mapped. Comparisons with conventional electron imaging and energy-dispersive X-ray spectroscopy show that FC-STEM is highly effective for the structure determination of mixed-phase amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Water Dielectric Function at Finite Wavelength and the Convergence of Its Large Wavelength Limit (Static Dielectric) by Fluctuation Formulas

Here we provide a general analysis of the longitudinal dielectric function ε l (k) via fluctuation formulas at finite wavelength k, including the static dielectric constant ε w = ε l (k → 0), and analyze the different sources of errors, deriving explicit formulas. Simulations with the SPC/E water model show that the convergence of fluctuation formulas to compute the static dielectric constant is slow and requires long simulations. The analysis of ε l (k) allows us to identify the long- and short-wavelength limits and provide a precise determination of the location of the poles as well as the zeros in the complex plane, which determine the short-distance form of the electrostatic (Coulomb) interaction among charged particles.

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

Quasilinear theory of general electromagnetic fluctuations including discrete particle effects for magnetized plasmas: General analysis

The general quasilinear Fokker–Planck kinetic equation for the gyrophase-averaged plasma particle distribution functions in magnetized plasmas is derived, making no restrictions on the energy of the particles and on the frequency of the electromagnetic fluctuations and avoiding the often made Coulomb approximation of the electromagnetic interactions. Here, the inclusion of discrete particle effects breaks the dichotomy of nonlinear kinetic plasma theory divided into the test particle and the test fluctuation approximation because it provides expression of both the non-collective and collective electromagnetic fluctuation spectra in terms of the plasma particle distribution functions. Within the validity of the quasilinear approach, the resulting full quasilinear transport equation can be regarded as a determining nonlinear equation for the time evolution of the plasma particle distribution functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Structural heterogeneity in non-crystalline Te x Se1−x thin films

Rapid crystallization behavior of amorphous TexSe1−x thin films limits the use of these alloys as coatings and in optoelectronic devices. Understanding the short- and medium-range ordering of the amorphous structure and the fundamental physics governing the crystallization of the films is crucial. Although the lack of long range crystalline order restricts the characterization of the amorphous films, electron microscopy offers a way to extract information about the nanoscale ordering. In this paper, the local ordering of amorphous TexSe1−x thin films with x=0.22, 0.61, 0.70, 0.90, and 1 grown by thermal evaporation is investigated using radial distribution function (RDF) and fluctuation electron microscopy (FEM) analysis. RDF results show that the nearest-neighbor distances of selenium (Se) and tellurium (Te) in their crystalline structure are preserved, and their bond lengths increase with the addition of Te. Density functional theory (DFT) calculations predict structures with interatomic distances similar to those measured experimentally. Additionally, fluctuations in atomic coordination are analyzed. Medium range order (MRO) analysis obtained from FEM and DFT calculations suggests that there are at least two populations within the chain network structure, which are close to the Se–Se and Te–Te intrachain distances. For the binary alloy with x > 0.61, TexSe1−x, Te–Te like populations increase and Te fragments might form, suggesting that the glass forming ability decreases rapidly.

Sari, Bengisu (ORCID:0000000244217098)↗
DOE OSTI2021

Importance of Multiplicity Fluctuations in Entropy Scaling

One of the greatest uncertainties in heavy-ion collisions is the description of the initial state. Different models predict a wide range of initial energy density distributions based on their underlying assumptions. Final flow harmonics are sensitive to these differences in the initial state due to the nearly linear mapping between eccentricities and anisotropic flow harmonics. The Trento code uses a model-agnostic approach by phenomenologically parameterizing the initial state and constraining those parameters from a Bayesian analysis. There the multiplicity fluctuations were determined by a one parameter Γ distribution. However, initial-state models arising from the Color-Glass Condensate (CGC) framework lead to an initial energy density which is outside the functional form considered in Trento and its later Bayesian analyses because they rely on log-normal multiplicity fluctuations. We compare T A T B scaling (CGC-like) to √T A T B scaling (preferred from a Trento Bayesian analysis) and find that the T A T B form together with log-normal fluctuations is a reasonable candidate to describe the multiplicity fluctuations but leads to larger eccentricities, which would affect the extraction of viscosity in small systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Role of generic scale invariance in a Mott transition from a U(1) spin-liquid insulator to a Landau Fermi-liquid metal

Highlights: • We look at the role played by generic scale invariance (GSI) in the phase transition between a U(1) spin liquid and a Fermi liquid. • We identify dangerously irrelevant operators in the renormalization group transformation, involved with the GSI. • We highlight novel mean-field dynamics of this Mott quantum criticality, resulting from the GSI. We investigate the role of generic scale invariance in a Mott transition from a U(1) spin-liquid insulator to a Landau Fermi-liquid metal, where there exist massless degrees of freedom in addition to quantum critical fluctuations. Here, the Mott quantum criticality is described by critical charge fluctuations, and additional gapless excitations are U(1) gauge-field fluctuations coupled to a spinon Fermi surface in the spin-liquid state, which turn out to play a central role in the Mott transition. An interesting feature of this problem is that the scaling dimension of effective leading local interactions between critical charge fluctuations differs from that of the coupling constant between U(1) gauge fields and matter-field fluctuations in the presence of a Fermi surface. As a result, there appear dangerously irrelevant operators, which can cause conceptual difficulty in the implementation of renormalization group (RG) transformations. Indeed, we find that the curvature term along the angular direction of the spinon Fermi surface is dangerously irrelevant at this spin-liquid Mott quantum criticality, responsible for divergence of the self-energy correction term in U(1) gauge-field fluctuations. Performing the RG analysis in the one-loop level based on the dimensional regularization method, we reveal that such extremely overdamped dynamics of U(1) gauge-field fluctuations, which originates from the emergent one-dimensional dynamics of spinons, does not cause any renormalization effects to the effective dynamics of both critical charge fluctuations and spinon excitations. However, it turns out that the coupling between U(1) gauge-field fluctuations and both matter-field excitations still persists at this Mott transition, which results in novel mean-field dynamics to explain the nature of the spin-liquid Mott quantum criticality. We discuss physical implications of effective one-dimensional spin dynamics and extremely overdamped gauge dynamics at the Mott quantum criticality.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interrelationships between nematicity, antiferromagnetic spin fluctuations, and superconductivity: Role of hotspots in FeSe 1 - x S x revealed by high pressure Se 77 NMR study

The sulfur-substituted FeSe, FeSe 1-x S x , is one of the unique systems that provides an independent tunability of nematicity, antiferromagnetism, and superconductivity under pressure (p). Recently, Rana et al. [K. Rana et al., Phys. Rev. B 101, 180503(R) (2020)] reported, from 77 Se nuclear magnetic resonance (NMR) measurements on FeSe 0.91 S 0.09 under pressure, that there exists a clear role of nematicity in the relationship between antiferromagnetic (AFM) spin fluctuations and the superconducting transition temperature (T c ), where the AFM spin fluctuations are more effective in enhancing T c in the absence of nematicity than with nematicity. Here, motivated by the work, we carried out 77 Se NMR measurements on FeSe 1-x S x with x=0.15 and 0.29 under pressure up to 2.10 GPa to investigate the relationship in a wide range of x in the FeSe 1-x S x system. Based on the new results together with the previously reported data for x=0 [P. Wiecki et al., Phys. Rev. B 96, 180502(R) (2017)] and 0.09 [K. Rana et al. Phys. Rev. B 101, 180503(R) (2020)], we established a p–x–temperature (T) phase diagram exhibiting the evolution of AFM spin fluctuations. From the systematic analysis of the NMR data, we found that the superconducting (SC) state in a nematic state arises from a non-Fermi-liquid state with strong stripe-type AFM spin fluctuations, while the SC state without nematicity comes from a Fermi-liquid state with mild stripe-type AFM spin fluctuations. Furthermore, we show that the previously reported impact of nematicity on the relationship between AFM fluctuations and superconductivity holds throughout the wide range of x from x=0 to 0.29 in FeSe 1-x S x under pressure. We discuss the origin of the role of nematicity in terms of the different numbers of hotspots on Fermi surfaces with and without nematicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to predict and analyze condensed phase optical spectra beyond the Condon limit. Our theory introduces novel quantities that encode how nuclear motions modulate the energy gap and transition dipole of electronic transitions in the form of spectral densities. By formulating the theory through a statistical framework of thermal averages and fluctuations, we circumvent the limitations of widely used microscopically harmonic theories, allowing us to tackle systems with generally anharmonic atomistic interactions and non-Condon fluctuations of arbitrary strength. We show how to calculate these spectral densities using first-principles simulations, capturing realistic molecular interactions and incorporating finite-temperature, disorder, and dynamical effects. Our theory accurately predicts the spectra of systems known to exhibit strong non-Condon effects (phenolate in various solvents) and reveals distinct mechanisms for electronic peak splitting: timescale separation of modes that tune non-Condon effects and spectral interference from correlated energy gap and transition dipole fluctuations. We further introduce analysis tools to identify how intramolecular vibrations, solute–solvent interactions, and environmental polarization effects impact dark transitions. Moreover, we prove an upper bound on the strength of cross correlated energy gap and transition dipole fluctuations, thereby elucidating a simple condition that a system must follow for our theory to accurately predict its spectrum.

Chemistry↗
DOE OSTI2022

Understanding resistance oscillation in the CsV 3 Sb 5 superconductor

A recent demonstration of the periodic oscillation of resistance in the thin film of the CsV 3 ⁢Sb 5 superconductor with a hole in the film suggests that charge-4⁢ e and charge-6⁢⁢ e Cooper pairs may have condensed in this compound. While exciting, such interpretation calls for a precise determination of the effective area for the passage of Cooper pairs from one end of the lead to the other. Unlike the traditional Little-Parks effect where the rim around the hole is thin, the effective hole area is not obviously defined for the “thick-rim geometry” adopted in the experiment. Here, we note that the experiment was conducted in a regime where the superconductivity is strongly fluctuating, which motivates an analysis based on the spacetime formulation of the time-dependent Ginzburg-Landau theory. Further, we argue that under appropriate conditions, the optimal semiclassical path is not the geometrically shortest one, but the one that moves along the edge of the hole and takes advantage of the reduced fluctuations at the boundary of the hole. The condition for the crossover from the geometrically shortest path to the path that sticks to the wall is clarified. In such a scenario, the geometric area of the hole indeed emerges as the effective area for the flux, providing a theoretical justification to the interpretation given by J. Ge et al. (arXiv:2201.10352). The conclusion of our analysis may have implications for similar experiments in other superconductors where the geometry of the device is not obviously that of the Little-Parks experiment employing the thin wall, but of the thick-rim type such as used in the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

A novel method for thermal noise reduction, enabling measurements of broadband, low-amplitude electron temperature fluctuations using individual radiometer channels

A new analysis method has been developed for measurements of broadband, low-amplitude turbulent electron temperature fluctuations in fusion plasmas using individual radiometer channels of a correlation electron cyclotron emission diagnostic. This method takes advantage of differences in the correlation time of thermal noise compared to the correlation time of plasma fluctuations in fusion reactors. The validation of this single-channel method is demonstrated using comparisons with the standard dual-channel radiometer spectral decorrelation method for measurements of turbulent electron temperature fluctuations in the core and edge of low confinement (L), improved confinement (I), and high confinement (H)-mode plasmas at the ASDEX Upgrade tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Thermal-striping analysis methodology for sodium-cooled reactor design

Computational fluid dynamics simulations have been performed to study the applicability of engineering CFD methods for thermals striping analysis. Thermal striping is the fluctuating temperature profile in a solid caused by fluctuating fluid temperature, and the resulting fluctuating thermal stresses cause high cycle fatigue and eventual material failure. Here this study presents the methodology for thermal striping analysis that including a transient conjugate heat transfer RANS model and benchmark the results against a sodium triple jet experiment. The multiphysics calculations are implemented to analyze the thermal stresses in the solid domain caused by the coupled heat transfer between the fluid and solid domains. Validation data from a liquid sodium triple jet experiment include time-averaged temperature measurements and power spectra of the temperature signal. The numerical results agree well with these experimental measures, demonstrating key features such as the dominant frequency of temperature fluctuations. The applicability of a low-cost wall treatment method is demonstrated, enabling key computational savings. Finally, the performance of two finite element stress analysis software packages is compared, and the validity of the lower-cost method is confirmed. These results demonstrate the applicability of engineering methods for computational thermal striping calculations, enabling thermal striping estimations in large fluid systems such as the core of a Sodium-cooled nuclear reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Unveiling mesoscopic structures in distorted lamellar phases through deep learning-based small angle neutron scattering analysis

Hypothesis: The formation of distorted lamellar phases, distinguished by their arrangement of crumpled, stacked layers, is frequently accompanied by the disruption of long-range order, leading to the formation of interconnected network structures commonly observed in the sponge phase. Nevertheless, traditional scattering functions grounded in deterministic modeling fall short of fully representing these intricate structural characteristics. Our hypothesis posits that a deep learning method, in conjunction with the generalized leveled wave approach used for describing structural features of distorted lamellar phases, can quantitatively unveil the inherent spatial correlations within these phases. Experiments and Simulations: This report outlines a novel strategy that integrates convolutional neural networks and variational autoencoders, supported by stochastically generated density fluctuations, into a regression analysis framework for extracting structural features of distorted lamellar phases from small angle neutron scattering data. To evaluate the efficacy of our proposed approach, we conducted computational accuracy assessments and applied it to the analysis of experimentally measured small angle neutron scattering spectra of AOT surfactant solutions, a frequently studied lamellar system. Findings: The findings unambiguously demonstrate that deep learning provides a dependable and quantitative approach for investigating the morphology of wide variations of distorted lamellar phases. It is adaptable for deciphering structures from the lamellar to sponge phase including intermediate structures exhibiting fused topological features. In conclusion, this research highlights the effectiveness of deep learning methods in tackling complex issues in the field of soft matter structural analysis and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analysis of real-fluid thermodynamic effects on turbulent statistics in transcritical channel flows

Wall-bounded turbulence at high-pressure transcritical conditions with intense density fluctuations are encountered in many technical applications. In this study, we analyze the turbulent energy transport in transcritical channel flows specifically focusing on dissipation rate, turbulent kinetic energy budgets, heat fluxes, and momentum-fluctuation statistics; results from this analysis are used to guide the development of turbulent scaling laws. Furthermore, we find that the dissipation rate of turbulent kinetic energy is dominated by the enstrophy in the logarithmic layer, and the fluctuating viscosity results in the reduced tilting of the vortical structures and the attenuation of streamwise vorticity in the near-wall layer; the fluctuating viscosity attenuates the dissipation rate by reducing the shear strain and the enstrophy production. Local equilibrium of the turbulent kinetic energy exists in the logarithmic layer. We show that the real-fluid thermodynamic effects significantly change the turbulent heat flux correlated with the sweep and the ejection events; the density changes alter the turbulent transport and result in noticeable magnitudes of density-fluctuation-related momentum-fluctuation statistics. From these results, scaling laws for the turbulent length scales and turbulent kinetic energy budgets are proposed, thereby contributing to improvement of the wall models in large-eddy simulations and Reynolds-averaged Navier-Stokes (RANS) simulations.

42 ENGINEERING↗
DOE OSTI2021

Valuation of Wind Energy Turbines Using Volatility of Wind and Price

The limitedness of the nonrenewable local energy resources in Israel, even in the background of the later gas fields’ findings, continues to force the state to devote various efforts towards ‘green’ energy development. These efforts include installations, both for the solar and for wind energy, thus improving the diversity of energy sources. While the standard discounted cash flow (DCF) method using the net present value (NPV) criterion is extensively adopted to evaluate investments, the standard DCF method is inappropriate for the rapidly changing investment climate and for the managerial flexibility in investment decisions. In recent years, the real options analysis (ROA) technique has been widely applied in many studies for the valuation of renewable energy investment projects. Taking into account the above background, we apply, in this study, the real options analysis approach for the valuation of wind energy turbines and apply it to the analysis of wind energy economic potential in Israel, which is the context of our work. We hypothesize that due to nature of wind energy production uncertainties, the ROA method is better than the alternative. The novelty of this paper includes the following: real world wind statistics of the Merom Golan site in Israel (velocity 3.73 m/s, with a standard deviation of 2.03 m/s), a realistic power generation estimation (power generation of 1205.84 kW with a standard deviation of about 0.5% in annual value which is worth about 1.3 M$ per annum), and an economic model to evaluate the profitability of such a project. We thus discuss the existing challenges of diversifying renewable energy sources in Israel by adding wind installations. Our motivation is to introduce a method which will allow investors and officials to take into account uncertainties when deciding in investing in such wind installations. The outcomes of the paper, which are obtained using the method of Weibull statistics and the Black–Scholes ROA technique, include the result that market price volatility adds to the uncertainties much more than any wind fluctuations, provided that the analysis is integrated over a long enough time.

17 WIND ENERGY↗
DOE OSTI2024

Bragg glass signatures in Pd x ErTe 3 with X-ray diffraction temperature clustering

The Bragg glass phase is a nearly perfect crystal with glassy features predicted to occur in vortex lattices and charge-density-wave systems in the presence of disorder. Detecting it has been challenging, despite its sharp theoretical definition in terms of diverging correlation lengths. Here we present bulk probe evidence supporting a Bragg glass phase in the systematically disordered charge-density-wave material of Pd x ErTe 3 . We do this by using comprehensive X-ray data and a machine-learning-based analysis tool called X-ray diffraction temperature clustering (X-TEC). We establish a diverging correlation length in samples with moderate intercalation over a wide temperature range. To enable this analysis, we introduced a high-throughput measure of inverse correlation length that we call peak spread. The detection of Bragg glass order and the resulting phase diagram advance our understanding of the complex interplay between disorder and fluctuations. Moreover, the use of our analysis technique to target fluctuations through a high-throughput measure of peak spread can revolutionize the study of fluctuations in scattering experiments.

36 MATERIALS SCIENCE↗