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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Extending SLUSCHI for Automated Diffusion Calculations

We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al-Cu liquid alloys, sublattice melting in Li7La3Zr2O12 and Er2O3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Indistinguishable telecom band photons from a single Er ion in the solid state

Atomic defects in the solid state are a key component of quantum repeater networks for long-distance quantum communication1. Recently, there has been significant interest in rare earth ions, in particular Er 3+ for its telecom band optical transition that allows long-distance transmission in optical fibres. However, the development of repeater nodes based on rare earth ions has been hampered by optical spectral diffusion, precluding indistinguishable single-photon generation. Here, we implant Er 3+ into CaWO 4 , a material that combines a non-polar site symmetry, low decoherence from nuclear spins and is free of background rare earth ions, to realize significantly reduced optical spectral diffusion. For shallow implanted ions coupled to nanophotonic cavities with large Purcell factor, we observe single-scan optical linewidths of 150 kHz and long-term spectral diffusion of 63 kHz, both close to the Purcell-enhanced radiative linewidth of 21 kHz. This enables the observation of Hong–Ou–Mandel interference between successively emitted photons with a visibility of V = 80(4)%, measured after a 36 km delay line. We also observe spin relaxation times T 1,s = 3.7 s and T 2,s > 200 μs, with the latter limited by paramagnetic impurities in the crystal instead of nuclear spins. Furthermore, this represents a notable step towards the construction of telecom band quantum repeater networks with single Er 3+ ions.

42 ENGINEERING↗
DOE OSTI2026

Collision operator for electron runaway in cold weakly ionised plasmas

In cold weakly ionised plasmas, the Dreicer generation mechanism can be non-diffusive as demonstrated in a recent study. By expanding the previous letter, we present the detailed description of a proper collision operator to precisely account for the non-diffusive electron kinetics. The operator appropriately combines the Fokker–Planck operator and Boltzmann operator where free-bound collision cross-sections are valid in the low-energy region. The proposed operator is envisaged to predict runaway electron generation in cold weakly ionised plasmas, particularly to design a runaway-free reactor tokamak start-up.

fusion plasma↗
DOE OSTI2011

Thermodynamics and diffusion in size-symmetric and asymmetric dense electrolytes [Thermodynamics and diffusion in dense electrolytes]

MD simulation results for model size-symmetric and asymmetric electrolytes at high densities and temperatures (well outside the liquid-gas coexistence region) are generated and analyzed focusing on thermodynamic and diffusion properties. An extension of the mean spherical approximation for electrolytes originally derived for charged hard sphere fluids is adapted to these systems by exploiting the separation of short range and Coulomb interaction contributions intrinsic to these theoretical models and is found to perform well for predicting equation of state quantities. The diffusion coefficients of these electrolytes can also be reasonably well predicted using entropy scaling ideas suitably adapted to charged systems and mixtures. Thus, this approach may provide an avenue for studying dense electrolytes or complex molecular systems containing charged species at high pressures and temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Generative learning of densities on manifolds

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent) spaces in the high-dimensional data (ambient) space. Two approaches for sampling from the latent data density are described. The first is a score-based diffusion model, which is trained to map a standard normal distribution to the latent data distribution using a neural network. The second one involves solving an Itô stochastic differential equation in the latent space. Additional realizations of the data are generated by lifting the samples back to the ambient space using Double Diffusion Maps , a recently introduced technique typically employed in studying dynamical system reduction; here the focus lies in sampling densities rather than system dynamics. The proposed approaches enable sampling high dimensional data densities restricted to low-dimensional, a priori unknown manifolds. The efficacy of the proposed framework is demonstrated through a benchmark problem and a material with multiscale structure.

Double diffusion maps↗
DOE OSTI2014

Multichromophoric energy sensitization of C60 for organic photovoltaics

In organic photovoltaics (OPVs), photocurrent generation is limited by absorption and exciton diffusion in the active layer. In this work, we describe the energy sensitization of C 60 simultaneously by two chromophores at high volume concentrations (50%). This sensitization strategy takes advantage of the intense absorption of the sensitizers and the exceptional electron conduction and exciton diffusion length of C 60 resulting in a 30% increase in photoresponse of the C 60 -based sensitized acceptor layer between $λ$ = 450 nm and 670 nm and power conversion efficiency under simulated AM 1.5G illumination. In (2,4-bis[4-(N,N-diphenylamino)-2,6- dihydroxyphenyl] squaraine)/C 60 devices, sensitization results in an increase in J SC from 6.5 ± 0.2 mA/cm 2 to 8.6 ± 0.2 mA/cm 2 without compromising V OC or FF. These results demonstrate the robust nature of this sensitization scheme and its broad potential for application in OPVs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Kinetic energy dependence of carrier diffusion in a GaAs epilayer studied by wavelength selective PL imaging

Photoluminescence (PL) imaging has been shown to be an efficient technique for investigating carrier diffusion in semiconductors. In the past, the measurement was typically carried out by measuring at one wavelength (e.g., at the band gap) or simply the whole emission band. At room temperature in a semiconductor like GaAs, the band-to-band PL emission may occur in a spectral range over 200 meV, vastly exceeding the average thermal energy of about 26 meV. To investigate the potential dependence of the carrier diffusion on the carrier kinetic energy, we performed wavelength selective PL imaging on a GaAs double hetero-structure in a spectral range from about 70 meV above to 50 meV below the bandgap, extracting the carrier diffusion lengths at different PL wavelengths by fitting the imaging data to a theoretical model. The results clearly show that the locally generated carriers of different kinetic energies mostly diffuse together, maintaining the same thermal distribution throughout the diffusion process. Potential effects related to carrier density, self-absorption, lateral wave-guiding, and local heating are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Hexamethyldisiloxane pyrolysis: probing H-atom initiation by femtosecond two-photon LIF

Previous experiments have led to the hypothesis that pyrolysis of silica nanoparticle precursors carried in an inert central gas jet surrounded by a laminar flame is initiated not by thermal decomposition (the measured jet temperatures are too low for pyrolysis), but by reactions with H-atoms diffusing from the surrounding flame into the jet. The current work tests this hypothesis using femtosecond two-photon laser-induced fluorescence (fs-TPLIF) to image H-atom concentrations in the same flame configuration as the previous experiments. Methane flames (ϕ = 0.83, 1.01 and 1.13) were generated using a multi-element diffusion (Hencken) burner equipped with a central tube through which the N2 jet was introduced. The fs-TPLIF line imaging showed significant concentrations of H-atoms in the nitrogen jets at heights above the burner (HAB) close to the methane flame front. The measurements indicate radial diffusion of the H atoms from the flame to the jet is significant. The H-atom concentrations in the jet increased with increasing stoichiometry of the methane flame. Additional experiments were performed with hexamethyldisiloxane entrained in the central jet flow. In each case, a diffusion flame producing silica nanoparticles was established at the boundaries between the central jet and the methane flames. The 2D H-atom images showed a transition from over-ventilated diffusion flames to under-ventilated diffusion flames with increasing equivalence ratio. Furthermore, the fs-TPLIF profiles show a significant production of H-atoms within the jet when the surrounding flame is lean. This knowledge contributes to a deeper understanding of the underlying mechanisms governing these synthesis flame systems and opens avenues for advancing silica nanoparticle synthesis techniques.

Kim, Keunsoo↗
DOE OSTI2012

A Recommended Pasquill-Gifford Stability Classification Method for Safety Basis Atmospheric Dispersion Modeling at SRS

Several of the most common methods for estimating Pasquill-Gifford (PG) stability (turbulence) class were evaluated for use in modeling the radiological consequences of SRS accidental releases using the MELCOR Accident Consequence Code System, Ver. 2 (MACCS2). Evaluation criteria included: (1) the ability of the method to represent diffusion characteristics above a predominantly forested landscape at SRS, (2) suitability of the method to provide data consistent with the formulation of the MACCS2 model, and (3) the availability of onsite meteorological data to support implementation of the method The evaluation resulted in a recommendation that PG stability classification for regulatory applications at SRS should be based on measurements of the standard deviation of the vertical component of wind direction fluctuations, σ e , collected from the 61-m level of the SRS meteorological towers, and processed in full accordance with EPA-454/R-99-005 (EPA, 2000). This approach provides a direct measurement that is fundamental to diffusion and captures explicitly the turbulence generated by both mechanical and buoyant forces over the characteristic surface (forested) of SRS. Furthermore, due to the potentially significant enhancement of horizontal fluctuations in wind direction from the occurrence of meander at night, the use of σ e will ensure a reasonably conservative estimate of PG stability class for use in dispersion models that base diffusion calculations on a single value of PG stability class. Furthermore, meteorological data bases used as input for MACCS2 calculations should contain hourly data for five consecutive annual periods from the most recent 10 years.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Analytical estimates of proton acceleration in laser-produced turbulent plasmas

With the advent of high power lasers, new opportunities have opened up for simulating astrophysical processes in the laboratory. We show that second-order Fermi acceleration can be directly investigated at the National Ignition Facility, Livermore. This requires measuring the momentum-space diffusion of 3 MeV protons produced within a turbulent plasma generated by a laser. In conclusion, treating Fermi acceleration as a biased diffusion process, we show analytically that a measurable broadening of the initial proton distribution is then expected for particles exiting the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Generation of localized reactor point kinetics parameters using coupled neutronic and thermal fluid models for pebble-bed reactor transient analysis

The systems analysis of anticipated operating occurrences and design basis accidents for pebble-bed reactor systems requires knowledge of neutron point kinetics equations (PKE) parameters. Typically, the generation of PKE parameters is performed in a global manner using standalone neutronics calculations, without the inclusion of thermal fluid distributions. We utilize Griffin and Pronghorn for generating global and local PKE parameters which includes the use of thermal fluid distributions to account for localized effects. This work establishes a methodology for calculating PKE parameters for a pebble bed reactor with a coupled neutronics/thermal fluids analysis. PKE parameters generated on a global and local basis are compared against a diffusion solve for a typical load-following transient. Locally-generated neutron kinetic parameters are able to reduce the maximum error in the transient power level from 5% to below 1.5%; along with this, bulk temperature errors were reduced from 12 K to 4 K.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2012

TOWARD UNDERSTANDING THE COSMIC-RAY ACCELERATION AT YOUNG SUPERNOVA REMNANTS INTERACTING WITH INTERSTELLAR CLOUDS: POSSIBLE APPLICATIONS TO RX J1713.7-3946

Using three-dimensional magnetohydrodynamic simulations, we investigate general properties of a blast wave shock interacting with interstellar clouds. The pre-shock cloudy medium is generated as a natural consequence of the thermal instability that simulates realistic clumpy interstellar clouds and their diffuse surrounding. The shock wave that sweeps the cloudy medium generates a turbulent shell through the vorticity generations that are induced by shock-cloud interactions. In the turbulent shell, the magnetic field is amplified as a result of turbulent dynamo action. The energy density of the amplified magnetic field can locally grow comparable to the thermal energy density, particularly at the transition layers between clouds and the diffuse surrounding. In the case of a young supernova remnant (SNR) with a shock velocity {approx}> 10{sup 3} km s{sup -1}, the corresponding strength of the magnetic field is approximately 1 mG. The propagation speed of the shock wave is significantly stalled in the clouds because of the high density, while the shock maintains a high velocity in the diffuse surrounding. In addition, when the shock wave hits the clouds, reflection shock waves are generated that propagate back into the shocked shell. From these simulation results, many observational characteristics of the young SNR RX J1713.7-3946 that is suggested to be interacting with molecular clouds can be explained as follows. The reflection shocks can accelerate particles in the turbulent downstream region where the magnetic field strength reaches 1 mG, which causes short-time variability of synchrotron X-rays. Since the shock velocity is stalled locally in the clouds, the temperature in the shocked cloud is suppressed far below 1 keV. Thus, thermal X-ray line emission would be faint even if the SNR is interacting with molecular clouds. We also find that the photon index of the {pi}{sup 0}-decay gamma rays generated by cosmic-ray protons can be 1.5 (corresponding energy flux is {nu}F{sub {nu}}{proportional_to}{nu}{sup 0.5}) because the penetration depth of high-energy particles into the clumpy clouds depends on their energy. This suggests that, if we rely only on the spectral study, the hadronic gamma-ray emission is indistinguishable from the leptonic inverse Compton emission. We propose that the spatial correlation of the gamma-ray, X-ray, and CO line-emission regions can be conclusively used to understand the origin of gamma rays from RX J1713.7-3946.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

MATBOX, an Open-Source Microstructure Analysis Toolbox for Meshing, Generation, Segmentation, and Characterization of 3D Heterogenous Volumes

Battery performance is strongly correlated with electrode microstructural properties. To account for its impact, lithium-ion battery (LIB) models either abstract the microstructural heterogeneity of composite electrodes using effective macroscopic properties (macro- or meso- scale models) or directly solve the system of equations on the microstructure geometry or mesh (microstructure-scale models). Therefore, to be adequate, both families of models require information from the microstructure geometry, which can be provided by the numerical tool presented in this work. MATBOX is a MATLAB open-source application [1] developed by NREL for performing various microstructure-related tasks including microstructure numerical generation, image filtering and microstructure segmentation, microstructure characterization and correlation, visualization, and microstructure meshing. MATBOX was originally developed for the analysis of LIB electrode microstructures; however, the algorithms provided by the toolbox are widely applicable to other heterogeneous materials. The toolbox provides a user-friendly experience thanks to a Graphical-User Interface, requires no coding by the user, and is well documented. This presentation will illustrate various MATBOX features for the characterization of a LIB electrode, including a fully automated Representative Volume Element (RVE) analysis, the numerical generation of complex 'virtual' microstructure, including dual-layer electrodes and carbon-binder additive phase, and the meshing of a complex NMC/graphite full cell microstructure suitable for 3D finite-element modeling. Other modules (segmentation, visualization, and correlation) will be briefly presented. Thanks to its modular, open-source approach, MATBOX can easily incorporate third-party algorithms to eventually build a standard in the field that will benefit the whole scientific community. Effective diffusion coefficient [2], additive phase numerical generation [3], and meshing [4] third-party algorithms have been already integrated in the toolbox with more to come.

DIRECT ENERGY CONVERSION,MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Particle Acceleration and Alfv’en Wave Generation at the April 4, 2001 Interplanetary Shock

Based on the theory of diffusive shock acceleration of charged particles, we investigate the formation of proton spectra and the generation of an Alfv’en turbulence spectrum by accelerated (storm) particles at the interplanetary shock front in the event occurred at 14:22 UT on April 4, 2001. We formulate a scenario whereby a satisfactory theoretical description of the observed proton and Alfv’en wave spectra obtained from measurements becomes possible: the propagation of solar cosmic rays in interplanetary space before the interplanetary shock arrival at the Earth’s orbit creates an enhanced level of Alfv’en turbulence in the solar wind, which reduces the diffusion coefficient of particles and increases the efficiency of their acceleration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Large-Time Behavior of Solutions to Vlasov-Poisson-Fokker-Planck Equations: From Evanescent Collisions to Diffusive Limit

The present contribution investigates the dynamics generated by the two-dimensional Vlasov-Poisson-Fokker-Planck equation for charged particles in a steady inhomogeneous background of opposite charges. We provide global in time estimates that are uniform with respect to initial data taken in a bounded set of a weighted L{sup 2} space, and where dependencies on the mean-free path τ and the Debye length δ are made explicit. In our analysis the mean free path covers the full range of possible values: from the regime of evanescent collisions τ→∞ to the strongly collisional regime τ→0. As a counterpart, the largeness of the Debye length, that enforces a weakly nonlinear regime, is used to close our nonlinear estimates. Accordingly we pay a special attention to relax as much as possible the τ-dependent constraint on δ ensuring exponential decay with explicit τ-dependent rates towards the stationary solution. In the strongly collisional limit τ→0, we also examine all possible asymptotic regimes selected by a choice of observation time scale. Here also, our emphasis is on strong convergence, uniformity with respect to time and to initial data in bounded sets of a L{sup 2} space. Our proofs rely on a detailed study of the nonlinear elliptic equation defining stationary solutions and a careful tracking and optimization of parameter dependencies of hypocoercive/hypoelliptic estimates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Rephasing spectral diffusion in time-bin spin-spin entanglement protocols

Generating high-fidelity spin-spin entanglement is an essential task of quantum repeater networks for the distribution of quantum information across long distances. Solid-state-based spin-photon interfaces are promising candidates to realize nodes of a quantum network, but are often limited by spectral diffusion of the optical transition, which results in phase errors on the entangled states. Here, we introduce a method to correct phase errors from quasi-static frequency fluctuations after the entangled state is generated, by shelving the emitters in the excited state to refocus the unknown phase. For quasi-static frequency fluctuations, the fidelity is determined only by the lifetime of the excited state used for shelving, making it particularly suitable for systems with a long-lived shelving state with correlated spectral diffusion. Such a shelving state may be found in Kramers doublet systems such as rare-earth emitters and color centers in Si or SiC interfaced with nanophotonic cavities with a strongly frequency-dependent Purcell enhancement. Furthermore, the protocol can be used to generate high-fidelity entangled spin pairs without reducing the rate of entanglement generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗