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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

RF surface resistance tuning of superconducting niobium via thermal diffusion of native oxide

Recently, Nb superconducting radio frequency cavities vacuum heat treated between 300 and 400°C for a few hours have exhibited very high quality factors (~5 × 10 10 at 2.0 K). Secondary ion mass spectrometry measurements of O, N, and C show that this enhancement in RF surface conductivity is primarily associated with interstitial O alloying via dissolution and diffusion of the native oxide. We use a theory of oxide decomposition and O diffusion to quantify previously unknown parameters crucial in modeling this process. RF measurements of a vacuum heat-treated Nb superconducting radio frequency cavity confirm the minimized surface resistance (higher Q 0 ) previously expected only from 800 °C diffusive alloying with N.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Local measurement of bulk thermal diffusivity using photothermal radiometry

Here, an experimental methodology using photothermal radiometry is developed for the accurate measurement of bulk thermal diffusivity of nuclear fuels and materials irradiated to high doses. Under these conditions, nuclear fuels, such as uranium oxide, and moderator materials, such as graphite, become friable, which requires characterization techniques that can accommodate irregularly shaped fragments. Photothermal radiometry, a good candidate for this application, involves locally heating a sample by using a laser and measuring the temperature field by monitoring blackbody radiation. The interaction volume for this study, less than a millimeter, is carefully chosen to sample a statistically significant number of large-scale structural features, such as pores and gas filled bubbles, and is small enough that the sample fragments can be treated as a thermal half-space. The thermal diffusivity standards considered in this study cover a range of thermal diffusivities representative of both fresh and spent nuclear fuels. We also consider a sample having a porous microstructure representative of large-scale structures found in materials irradiated to high doses. Our measurement methodology circumvents complex thermal wave models that address optical diffraction, nonlinear transfer function associated with blackbody radiation, and finite sample size effects. Consequently, the large measurement uncertainty associated with modeling these effects can be avoided. While the emphasis here is on nuclear fuels and materials, this measurement approach is well suited to measure thermal transport in a variety of technologically important materials associated with advanced synthesis techniques. Examples range from small, exotic single crystals grown using hydrothermal growth techniques to additively manufactured components having complex geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids

Symbolic regression (SR) with a multi-gene genetic program has been used to elucidate new empirical equations describing diffusion in Lennard-Jones (LJ) fluids. Some examples include equations to predict self-diffusion in pure LJ fluids and equations describing the finite-size correction for self-diffusion in binary LJ fluids. The performance of the SR-obtained equations was compared to that of both the existing empirical equations in the literature and to the results from artificial neural net (ANN) models recently reported. It is found that the SR equations have improved predictive performance in comparison to the existing empirical equations, even though employing a smaller number of adjustable parameters, but show an overall reduced performance in comparison to more extensive ANNs.

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

Atomistic models of In and Ga diffusion in Cu(In,Ga)Se 2

To improve the performance of Cu(In,Ga)Se 2 thin-film photovoltaic devices, a robust understanding of the dominant diffusion pathways of the alloy species In and Ga is needed. Here, the most probable defect complexes and mechanisms for In and Ga diffusion are identified with the aid of density functional theory. The binding energies and migration barriers for these complexes are calculated in bulk CuInSe 2 and CuGaSe 2 . Analytic models and kinetic lattice Monte Carlo simulations are employed to predict the diffusivity of In and Ga under variations in composition and temperature. Here, we find that a model based on coulombic interactions between group III antisites and vacancies on the Cu-sublattice produces results that match well with experiment.

14 SOLAR ENERGY↗
DOE OSTI2023

The Impact of Circumsolar Diffuse Radiation on the Numerical Computation and Forecasting of DNI

Weather Research and Forecasting model with solar extensions (WRF-Solar) uses the Fast All-sky Radiation Model for Solar applications (FARMS) to predict solar radiation from the forecasted atmospheric gases, aerosols, and clouds. The Beer-Bouguer-Lambert law utilized by FARMS as well as other radiative transfer models assumes Direct Normal Irradiance (DNI) is a narrow beam only covering the sun disk. This assumption is interpreted differently in solar observations by pyrheliometers where the circumsolar diffuse radiation is accounted. This study precisely computes circumsolar diffuse radiation in all-sky conditions using a radiative transfer model based on a parameterization of precomputed cloud transmittance and reflectance. The model is implemented in WRF-Solar to provide day-ahead DNI forecast in the north America. The computation and forecasting of DNI is compared with the Beer-Bouguer-Lambert law to understand the impact of circumsolar diffuse radiation.

aerosols↗
DOE OSTI2024

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the training data generated from the Kohn–Sham density functional theory (DFT) using the Gauss spectral quadrature method, within which we calculate energies, atomic forces, and stresses. We verify the accuracy of the formalism by comparing the predicted properties of warm dense carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that ab initio MD simulations of WDM can be accelerated by up to three orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the diffusion coefficients and shear viscosity of CH at a density of 1 g/cm3 and temperatures in the range of 75 000–750 000 K. We find that the self- and inter-diffusion coefficients and the viscosity obey a power law with temperature, and that the diffusion coefficient results suggest a weak coupling between C and H in CH. In addition, we find agreement within standard deviation with previous results for C and CH but disagreement for H, demonstrating the need for ab initio calculations as presented here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignment

For diffusion-mediated catalytic conversion reactions in materials with narrow linear nanopores, e.g., mesoporous silica MCM-41, a key parameter is the propensity for product species to be able to pass reactant species and thus to efficiently exit the pore. For elongated species, this can require orientational alignment with the pore axis. In this work, we perform benchmark analyses for such solution-phase systems where one of these species is elongated in order to quantify the dependence of this passing propensity, P, on pore diameter and on the rotational diffusion coefficient, Dr, of the elongated species. In particular, we consider the passing of a spherical and an elongated spherocylindrical shaped species in a cylindrical pore in an implicit solvent, where these species cannot overlap. Passing is mediated by diffusive Brownian motion of these species as described by strongly damped Langevin dynamics. We quantify scaling of P for pore width just above the threshold where passing is sterically blocked, and also reveal a significant decrease in P for lower Dr. We also consider the dependence of P on the aspect ratio of the elongated species and obtain an exact result in the limiting regime of large aspect ratio.

Brownian motion↗
DOE OSTI2022

Observation of Weyl exceptional rings in thermal diffusion

A non-Hermitian Weyl equation indispensably requires a three-dimensional (3D) real/synthetic space, and it is thereby perceived that a Weyl exceptional ring (WER) will not be present in thermal diffusion given its purely dissipative nature. Here, we report a recipe for establishing a 3D parameter space to imitate thermal spinor field. Two orthogonal pairs of spatiotemporally modulated advections are employed to serve as two synthetic parameter dimensions, in addition to the inherent dimension corresponding to heat exchanges. We first predict the existence of WER in our hybrid conduction–advection system and experimentally observe the WER thermal signatures verifying our theoretical prediction. When coupling two WERs of opposite topological charges, the system further exhibits surface-like and bulk topological states, manifested as stationary and continuously changing thermal processes, respectively, with good robustness. Our findings reveal the long-ignored topological nature in thermal diffusion and may empower distinct paradigms for general diffusion and dissipation controls.

42 ENGINEERING↗
DOE OSTI2019

Nonlinear Diffusion Acceleration of the Least-Squares Transport Equation in Geometries with Voids

In this paper we show the extension of the Nonlinear-Diffusion Acceleration (NDA) to geometries containing small voids using a weighted least-squares (WLS) high order equation. Even though the WLS equation is well defined in voids, the low-order drift diffusion equation was not defined in materials with a zero cross section. This paper derives the necessary modifications to the NDA algorithm. We show that a small change to the NDA closure term and a non-local definition of the diffusion coefficient solve the problems for voids regions. These changes do not affect the algorithm for optical thick material regions, while making the algorithm well defined in optically thin ones. We use a Fourier analysis to perform an iterative analysis to confirm that the modifications result in a stable and efficient algorithm. Numerical results of our method will be presented in the second part of the paper. We test this formulation with a small, one-dimensional test problem. Additionally we present results for a modified version of the C5G7 benchmark containing voids as a more complex, reactor like problem. We compared our results to PDT, Texas A&M’s transport code, utilizing a first order discontinuous formulation as reference and the self-adjoint angular flux equation with void treatment (SAAFτ ), a different second order form. The results indicate, that the NDA WLS performed comparably or slightly worse then the asymmetric SAAFτ , while maintaining a symmetric discretization matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Demonstrating Computational Equivalence Between Continuous and Discrete Adjoint Methods by Calculating Time-Dependent Adjoint Solutions with Neutron Diffusion Models

The continuous adjoint method and the discrete adjoint method are two alternative approaches used to calculate adjoint solutions for adjoint systems. The continuous adjoint method derives adjoint equations analytically from continuous forward equations and then solves the adjoint equations either analytically or numerically in a discretized form whereas the discrete adjoint method calculates the adjoint solutions directly from the discretized forward equations. With regard to the methodology development and calculation procedure, distinct differences are well recognized between the two methods. For certain reasons, both methods are exclusively preferred and commonly used by different computational communities, but limited studies clarify the connections between the two adjoint methods from either of the communities. Herein, this paper demonstrates the computational equivalence between the continuous and discrete adjoint methods by investigating time-dependent adjoint solutions to the two-group neutron diffusion model in nuclear reactor analysis problems using both methods. Adjoint solutions can be used to estimate system parameters for reactor safety analysis. Appropriate final state conditions for the adjoint systems are specified in both of the methods, and the conditions are clarified with proper physical explanations. With the help of an event-based case study on neutron diffusion models, the accuracy of the time-dependent adjoint fluxes obtained from both methods is verified, and the pros and cons of both adjoint methods are examined. More importantly, the computational equivalence of both methods is demonstrated when they are applied to multigroup neutron diffusion systems. The advantage of calculating time-dependent adjoint fluxes by directly solving time-dependent adjoint systems rather than taking steady-state approximations as in common practice is also demonstrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Lumping Techniques for Mixed Finite Element Diffusion Discretizations

We are interested in positivity preserving spatial discretizations applicable to arbitrary order mixed finite element spatial discretizations of the radiative diffusion equations. Though not guaranteed to yield strict positivity, matrix lumping is appealing as a method of increasing solution positivity because unlike ad hoc fixups or strictly non-negative, non-linear solution representations, matrix lumping keeps the mixed finite element diffusion equations as a linear system of equations. Self-lumping schemes have previously been shown to be a generalization of more traditional matrix lumping techniques. Self-lumping schemes restrict integration quadrature points to the interpolation points used to define interpolatory finite element basis functions. As shown previously, the positivity and order of accuracy of self-lumping schemes are directly related to the choice of finite element interpolation point. Here, we develop self-lumping schemes for arbitrary order, mixed finite element spatial discretizations of the diffusion equation in Cartesian geometry. After introducing several possible self-lumping schemes appropriate for mixed finite elements, we test the ability of each scheme to increase solution positivity relative to an unlumped discretization using a simple test problem designed to induce negative solutions, evaluating efficacy as a function of finite element order and finite element interpolation point type. The method of manufactured solutions is then used to evaluate order of convergence for promising self-lumping schemes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A model of spatio-temporal regulation within biomaterials using DNA reaction–diffusion waveguides

In multi-cellular organisms, cells and tissues coordinate biochemical signal propagation across length scales spanning micrometres to metres. Designing synthetic materials with similar capacities for coordinated signal propagation could allow these systems to adaptively regulate themselves across space and over time. Here, we combine ideas from cell signalling and electronic circuitry to propose a biochemical waveguide that transmits information in the form of a concentration of a DNA species on a directed path. The waveguide could be seamlessly integrated into a soft material because there is virtually no difference between the chemical or physical properties of the waveguide and the material it is embedded within. We propose the design of DNA strand displacement reactions to construct the system and, using reaction–diffusion models, identify kinetic and diffusive parameters that enable super-diffusive transport of DNA species via autocatalysis. Finally, to support experimental waveguide implementation, we propose a sink reaction and spatially inhomogeneous DNA concentrations that could mitigate the spurious amplification of an autocatalyst within the waveguide, allowing for controlled waveguide triggering. Chemical waveguides could facilitate the design of synthetic biomaterials with distributed sensing machinery integrated throughout their structure and enable coordinated self-regulating programmes triggered by changing environmental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. Here, in this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Short-range thermal magnon diffusion in magnetic garnet

Here, using the spin Seebeck effect (SSE), we study the propagation distance of thermally induced spin currents inside a magnetic insulator thin film in the short-range regime. We disambiguate spin currents driven by temperature and chemical potential gradients by comparing the SSE signal before and after adding a heat-sinking capping layer on the same device. We report that the measured spin decay behavior near the heat source is well accounted for by a diffusion model where the magnon diffusion length is in submicron range, in other words, two orders of magnitude smaller than previous estimates inferred from the long-range behavior. Our results highlight the caveat in applying a diffusive theory to describe thermally generated magnon transport, where a single decay length may not capture the behavior on all length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mass Changes the Diffusion Coefficient of Particles with Ligand-Receptor Contacts in the Overdamped Limit

Inertia does not generally affect the long-time diffusion of passive overdamped particles in fluids. Yet a model starting from the Langevin equation predicts a surprising property of particles coated with ligands that bind reversibly to surface receptors: heavy particles diffuse more slowly than light ones of the same size. We show this by simulation and by deriving an analytic formula for the mass-dependent diffusion coefficient in the overdamped limit. We estimate the magnitude of this effect for a range of biophysical ligand-receptor systems, and find it is potentially observable for tailored micronscale DNA-coated colloids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide

The electrode materials of Na-ion batteries must exhibit fast ion transport, a property that is often negatively impacted when mobile cations order. Many layered Na (and K) intercalation compounds adopt the P3 crystal structure, which tends to stabilize cation-vacancy orderings over a wide range of Na concentrations. The ordered phases have been predicted to consist of domains that are periodically separated by antiphase boundaries (APBs) to accommodate variations in Na concentration. The mechanisms and rates with which Na diffuses within such ordered phases of P3 are not understood. We have conducted a first-principles study of Na diffusion in the P3 structure, using Na x CoO 2 as a model system. We find that most simple nearest-neighbor hops in Na-vacancy ordered phases in P3 result in unstable configurations and are therefore forbidden. We identify an alternative mechanism of Na transport that is mediated by APB migration via the formation and expansion of kinks along domain boundaries. The limiting kinetic barriers for this mechanism are quite low (0.03 to 0.30 eV). Vacancy defects are not required, and furthermore have formation energies that are higher than those of the APB kink defects. Furthermore, our results suggest that APB migration is a fundamental diffusion mechanism in the P3 structure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Time-of-flight modulated intensity small-angle neutron scattering measurement of the self-diffusion constant of water

We report that the modulated intensity by zero effort small-angle neutron scattering (MI-SANS) technique is used to measure scattering with a high energy resolution on samples normally ill-suited for neutron resonance spin echo. The self-diffusion constant of water is measured over a q–t range of 0.01–0.2 Å -1 and 70–500 ps. In addition to demonstrating the methodology of using time-of-flight MI-SANS instruments to observe diffusion in liquids, the results support previous measurements on water performed with different methods. This polarized neutron technique simultaneously measures the intermediate scattering function for a wide range of time and length scales. Two radio frequency flippers were used in a spin-echo setup with a 100 kHz frequency difference in order to create a high-resolution time measurement. The results are compared with self-diffusion measurements made by other techniques and the general applicability of MI-SANS at a pulsed source is assessed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Integral X-ray diffuse scattering for studying irradiation-induced dislocation loops in single crystals

Numerical diffuse scattering cross-section calculations are used to establish a rigorous basis for determining the concentration and size distribution of dis­location loops in irradiated single crystals from integral X-ray diffuse scattering (XRDS) measurements. Differential XRDS intensities for prismatic {111} type dislocation loops are numerically calculated as a function of loop radius R and wavevectors q relative to Bragg reflections in tungsten. The results show the well known 1/q 2 Huang scattering form at small q that transitions to a ∼1/q 4 dependence associated with the Stokes–Wilson approximation for q ≳ 1/R. More importantly, they show further that the 1/q 4 falloff is not the asymptotic large-q form of the diffuse scattering for small loops (R < 200 Å) as has often been assumed. Rather, for loop sizes as small as R ≃ 5 Å with strong curvature, the calculations show definitively that the scattering transitions to a robust 1/q 5 falloff at larger q that arises due to the local strains near the dislocation core defining the circumference of the dislocation loops. The presence of this 1/q 5 asymptotic form for both small and large loops is experimentally confirmed using an integral XRDS measurement around the 110 reflection on self-ion-irradiated tungsten combined with numerically calculated integral XRDS cross-sections. Accordingly, the historical two-region theoretical treatment of the cross-sections for integral XRDS is extended to a three-region model that has direct sensitivity to the (first-moment) dislocation line lengths of dislocation loops. In conclusion, these developments enable the use of both numerical and analytically modeled cross-sections to make accurate integral XRDS determinations of dislocation loop sizes and concentrations using modest-intensity laboratory X-ray sources.

42 ENGINEERING↗