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DOE OSTI2016

Effect of asymmetric concentration profile on thermal conductivity in Ge/SiGe superlattices

The effect of the chemical composition in Si/Ge-based superlattices on their thermal conductivity has been investigated using molecular dynamics simulations. Simulation cells of Ge/SiGe superlattices have been generated with different concentration profiles such that the Si concentration follows a step-like, a tooth-saw, a Gaussian, and a gamma-type function in direction of the heat flux. The step-like and tooth-saw profiles mimic ideally sharp interfaces, whereas Gaussian and gamma-type profiles are smooth functions imitating atomic diffusion at the interface as obtained experimentally. Symmetry effects have been investigated comparing the symmetric profiles of the step-like and the Gaussian function to the asymmetric profiles of the tooth-saw and the gamma-type function. At longer sample length and similar degree of interdiffusion, the thermal conductivity is found to be lower in asymmetric profiles. Furthermore, it is found that with smooth concentration profiles where atomic diffusion at the interface takes place the thermal conductivity is higher compared to systems with atomically sharp concentration profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Suppressing phase disproportionation in quasi-2D perovskite light-emitting diodes

Electroluminescence efficiencies and stabilities of quasi-two-dimensional halide perovskites are restricted by the formation of multiple-quantum-well structures with broad and uncontrollable phase distributions. Here, we report a ligand design strategy to substantially suppress diffusion-limited phase disproportionation, thereby enabling better phase control. We demonstrate that extending the π-conjugation length and increasing the cross-sectional area of the ligand enables perovskite thin films with dramatically suppressed ion transport, narrowed phase distributions, reduced defect densities, and enhanced radiative recombination efficiencies. Consequently, we achieved efficient and stable deep-red light-emitting diodes with a peak external quantum efficiency of 26.3% (average 22.9% among 70 devices and cross-checked) and a half-life of ~220 and 2.8 h under a constant current density of 0.1 and 12 mA/cm 2 , respectively. Our devices also exhibit wide wavelength tunability and improved spectral and phase stability compared with existing perovskite light-emitting diodes. These discoveries provide critical insights into the molecular design and crystallization kinetics of low-dimensional perovskite semiconductors for light-emitting devices.

14 SOLAR ENERGY↗

DOE OSTI2018

DNA molecules deviate from shortest trajectory when driven through hydrogel

Dynamic fluorescence-based single-molecule imaging of $λ$-DNA molecules driven through agarose hydrogels by DC electric fields reveals that passage through the hydrogel (98.5% water content) induces mobility orthogonal to the external field. Tortuous paths followed by the DNA molecules, which are heavily entangled in the hydrogel mesh as their contour length is nearly 100 times the hydrogel mesh size of 200 nm, cause them to appear to diffuse orthogonal to the driving force. The higher the driving field, from 2 to 16 V/cm, the higher the off-axis dispersion is, over the same time interval. In this work we measure the off-axis displacement distribution over 3 orders of magnitude of probability density and find a master curve after normalizing for time (t) elapsed, but the power of time for normalizing increases with the external field, from t 0.25 to t 0.6 with increasing field. Comparing trajectories over the same distance traveled in the electric field direction, we observe whereas for the highest field strengths DNA molecules come closest to taking the shortest trajectory between two points in space, deviations from the shortest trajectory grow larger and larger (up to 40% larger) as one approaches the case of small yet finite external field strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Helium bubble size effects on the surface morphological response of plasma-facing tungsten

Abstract We report a simulation study on the effects of helium (He) bubble size on the morphological evolution and pattern formation on the surface of tungsten used as a plasma-facing component (PFC) in nuclear fusion devices. We have carried out a systematic investigation based on self-consistent dynamical simulations of surface morphological evolution according to an atomistically-informed, 3D continuum-scale model that captures well the relevant length and time scales of surface nanostructure formation in PFC tungsten. The model accounts for PFC surface diffusion, driven by the biaxial compressive stress originating from the over-pressurized He bubbles in the near-surface region of PFC tungsten as a result of He plasma exposure, combined with the formation of self-interstitial atoms in tungsten that diffuse toward the PFC surface and the flux of surface adatoms generated as a result of surface vacancy-adatom pair formation upon He implantation; this transport of surface adatoms contributes to the anisotropic growth of surface nanostructural features due to the different rates of adatom diffusion along and across step edges of islands on the tungsten surface. Our detailed analysis reveals that varying the average He bubble size plays an important role in the PFC surface growth kinetics as well as the resulting surface topography. Specifically, we find that an increase in the He bubble size leads to a deceleration in the growth rate of the tungsten nanotendrils that emanate from the PFC surface. We also find that the separation distance between the resulting surface features increases with increasing He bubble size, as well as over time. This coarsening effect is a thermally activated process resulting in an accurate description of the temperature dependence of the average surface feature separation by an Arrhenius relation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Magnetic Structure and Spin Fluctuation in Colossal Magnetoresistance Ferrimagnet Mn 3 Si 2 Te 6

The ferrimagnetic insulator Mn 3 Si 2 Te 6 , which features a Curie temperature T c at 78 K and a delicate yet consequential magnetic frustration, exhibits colossal magnetoresistance (CMR) when the magnetic field is applied along the magnetic hard axis, surprisingly inconsistent with existing precedents [Y. Ni, H. Zhao, Y. Zhang, B. Hu, I. Kimchi, and G. Cao, Phys. Rev. B 103, L161105 (2021)]. This discovery motivates a thorough single-crystal neutron diffraction study in order to gain insights into the magnetic structure and its hidden correlation with the new type of CMR. Here we report a noncollinear magnetic structure below the T c where the moments lie predominantly within the basal plane but tilt toward the c axis by ≈10° at ambient conditions. A substantial magnetic diffuse scattering decays slowly and persists well above the T c . The evolution of the spin correlation lengths agrees well with the electrical resistivity, underscoring the role of spin fluctuation contributing to the magnetoresistivity near the transition. Further, application of magnetic field along the c axis renders a swift occurrence of CMR but only a slow tilting of the magnetic moments toward the c axis. The unparalleled changes indicate a nonconsequential role of magnetic polarization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

100 kHz OH PLIF of High-Pressure H2/NH3 and H2/CH4 Flames

The reaction zones in a multi-element, multi-stage, micromix injector are investigated using planar laser-induced fluorescence (PLIF) imaging of the hydroxyl (OH) radical at a 100 kHz repetition rate. The combustor is operated at a pressure of ∼10 bar. Multiple fuel blends of hydrogen, methane, and ammonia are considered to study the effect of changing fuel composition on the flame structure. Compact regions of high OH signal are observed in each flame for fuel mixtures with high hydrogen content, indicating rapid reactant consumption in the shear layers. Instantaneous images exhibit wrinkled flame fronts and the formation of unreacted pockets due to highly turbulent burning. The addition of methane is observed to reduce the reactivity and flame speed, resulting in more diffuse regions of OH between each flame. The shape of the reactant core is altered, and the length scale of the flame surface wrinkling is increased. Ammonia addition has a more severe effect on the distribution of OH and the local flame structure than methane addition. A time series of images shows the presence of OH vortical structures and significant turbulent fluctuations in the flames near the wall, suggesting the presence of a recirculation zone that could drive the observed disparity in flame lengths.

Hodge, Alexander J. [Purdue University]↗

DOE OSTI2026

Neutrinos and Gamma Rays from Seyfert Galaxies Constrain the Properties of Coronal Turbulence

The TeV neutrino signal observed by IceCube from the active galactic nucleus NGC 1068 can probe its innermost coronal regions. If these neutrinos originate from hadrons accelerated within a magnetized turbulent corona, their intensity and spectrum depend on the turbulent magnetic field strength and turbulence coherence scale. The gamma rays accompanying neutrino production are absorbed in this optically thick environment, in a way that depends sensitively on the size of the corona. By a joint fit of the IceCube and Fermi-LAT observations, we translate the multimessenger signal from NGC 1068 and the tentative signal from NGC 7469 into quantitative constraints on coronal properties. NGC 1068, with a significant TeV neutrino excess, favors a compact, strongly magnetized corona with a large turbulence coherence length relative to the coronal size. NGC 7469, with two ∼100 TeV neutrino events, points instead to a somewhat larger corona with much smaller coherence length and high magnetization, but a very small fraction of energy in nonthermal protons. We obtain the diffuse flux from a population of Seyfert galaxies identical to either NGC 1068 or NGC 7469. Finally, we consider a third scenario, motivated by the spectral break observed in the diffuse neutrino flux at tens of TeV, with coronal properties intermediate between the two point-source-inspired models. To enable detailed comparisons with the IceCube and electromagnetic observations, we release our model predictions in a GitHub repository.

Testagrossa, Federico [Deutsches Elektronen-Synchr↗

NASA NTRS1982

A numerical study of the pitch-angle scattering of cosmic rays

The results are presented of a careful study of finite-difference solutions to the problem of cosmic-ray transport, including pitch-angle scattering. In contrast to some recent studies, the diffusion approximation is confirmed in cases where the scattering mean free path is small compared with other length scales. The reasons for the discrepancy with the conclusions of Gombosi and Owens are discussed.

Kota, J.↗

NASA NTRS2000

A Self-Consistent Plasma-Sheath Model for the Inductively Coupled Plasma Reactor

Accurate determination of ion flux on a wafer requires a self-consistent, multidimensional modeling of plasma reactor that adequately resolves the sheath region adjoining the wafer. This level of modeling is difficult to achieve since non-collisional sheath lengths are usually 3-4 orders of magnitude smaller than the reactor scale. Also, the drift-diffusion equations used for ion transport becomes invalid in the sheath since the ion frictional force is no longer in equilibrium with drift and diffusion forces. The alternative is to use a full momentum equation for each ionic species. In this work we will present results from a self-consistent reactor scale-sheath scale model for 2D inductively coupled plasmas. The goal of this study is to improve the modeling capabilities and assess the importance of additional physics in determining important reactor performance features, such as the ion flux uniformity, coil frequency and configuration effects, etc. Effect of numerical dissipation on the solution quality will also be discussed.

Bose, Deepak↗

NASA NTRS2014

NuSTAR Study of Hard X-ray Morphology and Spectroscopy G21.5-0.9

We present NuSTAR high-energy X-ray observations of the pulsar wind nebula (PWN)/supernova remnant G21.5−0.9. We detect integrated emission from the nebula up to approx. 40 keV, and resolve individual spatial features over a broad X-ray band for the first time. The morphology seen by NuSTAR agrees well with that seen by XMM-Newton and Chandra below 10 keV. At high energies, NuSTAR clearly detects non-thermal emission up to approx. 20 keV that extends along the eastern and northern rim of the supernova shell. The broadband images clearly demonstrate that X-ray emission from the North Spur and Eastern Limb results predominantly from non-thermal processes. We detect a break in the spatially integrated X-ray spectrum at approx. 9 keV that cannot be reproduced by current spectral energy distribution models, implying either a more complex electron injection spectrum or an additional process such as diffusion compared to what has been considered in previous work. We use spatially resolved maps to derive an energy-dependent cooling length scale, E(sup m) is directly proportional to L(E) with m = −0.21 plus or minus 0.01. We find this to be inconsistent with the model for the morphological evolution with energy described by Kennel & Coroniti. This value, along with the observed steepening in power-law index between radio and X-ray, can be quantitatively explained as an energy-loss spectral break in the simple scaling model of Reynolds, assuming particle advection dominates over diffusion. This interpretation requires a substantial departure from spherical magnetohydrodynamic, magnetic-flux-conserving outflow, most plausibly in the form of turbulent magnetic-field amplification.

radiation mechanisms↗

DOE OSTI2025

The Role of Kinetic Instabilities and Waves in Collisionless Magnetic Reconnection

Magnetic reconnection converts magnetic field energy into particle energy by breaking and reconnecting magnetic field lines. Magnetic reconnection is a kinetic process that generates a wide variety of kinetic waves via wave-particle interactions. Kinetic waves have been proposed to play an important role in magnetic reconnection in collisionless plasmas by, for example, contributing to anomalous resistivity and diffusion, particle heating, and transfer of energy between different particle populations. These waves range from below the ion cyclotron frequency to above the electron plasma frequency and from ion kinetic scales down to electron Debye length scales. This review aims to describe the progress made in understanding the relationship between magnetic reconnection and kinetic waves. We focus on the waves in different parts of the reconnection region, namely, the diffusion region, separatrices, outflow regions, and jet fronts. Particular emphasis is placed on the recent observations from the Magnetospheric Multiscale (MMS) spacecraft and numerical simulations, which have substantially increased the understanding of the interplay between kinetic waves and reconnection. Some of the ongoing questions related to waves and reconnection are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Characterization of local morphology and availability of triple-phase boundaries in solid oxide cell electrodes

The performance of solid oxide cells is known to be dependent upon the density of three phase boundaries (TPB), but the potential for improving their effective electrocatalytic activity by morphological adjustments is imprecisely known. A spilling algorithm was developed to characterize the surfaces available for diffusion at TPBs. It scans each slice in a 3-D imaging dataset to measure the interfaces between the solid and the pore phases at each TPB. Because of the stereological approach, these surfaces are defined as “available lengths” (L A ). The measurement was tested on artificial packed spheres structures with controlled properties and a percolation theory-based model before application to a real Ni-YSZ. The L A distributions cover 2 orders of magnitude. The subset shorter than the extent of diffusion profiles reported in the literature is in the range of 3% and 20% for Ni and YSZ, respectively, suggesting possible limitations of their effective electrocatalytic properties. The average L A is larger on YSZ than on Ni, which is a trend opposite to the phase diameter. The available length analysis revealed microstructural characteristics that stem from the manufacturing route and cannot be identified by the inspection of standard metric and topological properties. A strong correlation between the available length and the extension of TPB lines is observed for Ni but not for YSZ, despite the predominance of convex shapes, which likely originates from the Ni reduction. This suggests possibilities for controlling the available length by the manufacturing route, depending specifically on the electrocatalytic properties of the phases in composite materials.

3-D electron microscopy↗

DOE OSTI2019

Diffusion tensor imaging of the kidney in healthy controls and in children and young adults with autosomal recessive polycystic kidney disease

Objective: To compare diffusion tensor imaging (DTI) of the kidneys and its derived parameters in children with autosomal recessive polycystic kidney disease (ARPKD) versus healthy controls. Methods: In a prospective IRB-approved study, we evaluated the use of DTI to compare kidney parenchyma FA values in healthy controls (age-matched children with no history of renal disease) versus patients with ARPKD. A 20-direction DTI with b-values of b = 0 s/mm{sup 2} and b = 400 s/mm{sup 2} was used to acquire data in coronal direction using a fat-suppressed spin-echo echo-planar sequence. Diffusion Toolkit and TrackVis were used for analysis and segmentation. TrackVis was used to draw regions of interest (ROIs) covering the entire volume of the renal parenchyma, excluding the collecting system. Fibers were reconstructed using a deterministic fiber tracking algorithm. The FA values based on the ROI data, mean length, and volume of the tracks based on the fiber tracking data were recorded. Results: Eight healthy controls (mean age = 12.9 years ± 4.0; 1/8 males) and six ARPKD participants (mean age = 13.8 years ± 8.5; 5/6 males) were included in the study. Compared to healthy controls, patients with ARPKD had significantly lower FA values (0.33 ± 0.03 vs. 0.25 ± 0.02, p = 0.002) and mean track length (16.73 ± 3.43 vs. 11.61 ± 1.29 mm, p = 0.005). Conclusion: DTI of the kidneys shows significantly lower FA values and mean track length in children and young adults with ARPKD compared to normal subjects. DTI of the kidney offers a novel approach for characterizing renal disease based on changes in diffusion anisotropy and kidney structure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS1979

Magnetic field effects on ionization inhomogeneities advected by motions of the neutral gas

A theory is developed for the ambipolar diffusion, drift, distortion, and production of ionization inhomogeneities within weakly ionized plasma in the presence of the geomagnetic field and motions of the neutral gas. The theory developed includes spatially varying velocity fields of the neutral gas, with a special emphasis on investigating the length scale restrictions necessary for the plasma to be treated as spatially homogeneous. Several effects of the magnetic field on ionization inhomogeneities are discussed. These include the anisotropy of ambipolar diffusion, the distortion and drift due to a gravitational field, the production of irregularities due to the turbulent acceleration field, the drift relative to the neutral gas, and the distortion of ionization inhomogeneities due to the effects of a uniform wind. Pertinent equations are derived for a multispecies plasma containing positive or negative ions, and for the case of electrons and one species of positive ions.

Hill, R. J.↗

DOE OSTI2016

Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets

Introducing mesoporosity to conventional microporous sorbents or catalysts is often proposed as a solution to enhance their mass transport rates. Here, we show that diffusion in these hierarchical materials is more complex and exhibits non-monotonic dependence on sorbate loading. Our atomistic simulations of n-hexane in a model system containing microporous nanosheets and mesopore channels indicate that diffusivity can be smaller than in a conventional zeolite with the same micropore structure, and this observation holds true even if we confine the analysis to molecules completely inside the microporous nanosheets. Only at high sorbate loadings or elevated temperatures, when the mesopores begin to be sufficiently populated, does the overall diffusion in the hierarchical material exceed that in conventional microporous zeolites. Here, our model system is free of structural defects, such as pore blocking or surface disorder, that are typically invoked to explain slower-than-expected diffusion phenomena in experimental measurements. Examination of free energy profiles and visualization of molecular diffusion pathways demonstrates that the large free energy cost (mostly enthalpic in origin) for escaping from the microporous region into the mesopores leads to more tortuous diffusion paths and causes this unusual transport behavior in hierarchical nanoporous materials. This knowledge allows us to re-examine zero-length-column chromatography data and show that these experimental measurements are consistent with the simulation data when the crystallite size instead of the nanosheet thickness is used for the nominal diffusional length.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2014

A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation

Ionizing radiation produces several radiolytic species such as.OH, e-aq, and H. when interacting with biological matter. Following their creation, radiolytic species diffuse and chemically react with biological molecules such as DNA. Despite years of research, many questions on the DNA damage by ionizing radiation remains, notably on the indirect effect, i.e. the damage resulting from the reactions of the radiolytic species with DNA. To simulate DNA damage by ionizing radiation, we are developing a step-by-step radiation chemistry code that is based on the Green's functions of the diffusion equation (GFDE), which is able to follow the trajectories of all particles and their reactions with time. In the recent years, simulations based on the GFDE have been used extensively in biochemistry, notably to simulate biochemical networks in time and space and are often used as the "gold standard" to validate diffusion-reaction theories. The exact GFDE for partially diffusion-controlled reactions is difficult to use because of its complex form. Therefore, the radial Green's function, which is much simpler, is often used. Hence, much effort has been devoted to the sampling of the radial Green's functions, for which we have developed a sampling algorithm This algorithm only yields the inter-particle distance vector length after a time step; the sampling of the deviation angle of the inter-particle vector is not taken into consideration. In this work, we show that the radial distribution is predicted by the exact radial Green's function. We also use a technique developed by Clifford et al. to generate the inter-particle vector deviation angles, knowing the inter-particle vector length before and after a time step. The results are compared with those predicted by the exact GFDE and by the analytical angular functions for free diffusion. This first step in the creation of the radiation chemistry code should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double-strand breaks.

Plante, Ianik↗

DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗

DOE OSTI2024

Particle control via cryopumping and its impact on the edge plasma profiles of Alcator C-Mod

At the high n e proposed for high-field fusion reactors, it is uncertain whether ionization, as opposed to plasma transport, will be most influential in determining n e at the pedestal and separatrix. A database of Alcator C-Mod discharges is analyzed to evaluate the impact of source modification via cryopumping. The database contains similarly-shaped H-modes at fixed I P = 0.8 MA and B t = 5.4 T, spanning a large range in P net and ionization. Measurements from an edge Thomson scattering system are combined with those from a midplane-viewing Ly α camera to evaluate changes to n e and T e in response to changes in ionization rates, S ion ∙ $n^{sep}_e$ and $T^{ped}_e$ are found to be most sensitive to changes to $S^{sep}_{ion}$, as opposed to $n^{ped}_e$ and $T^{sep}_e$. Dimensionless quantities, namely α MHD and v*, are found to regulate attainable pedestal values. Select discharges at different values of P net and in different pumping configurations are analyzed further using SOLPS-ITER. It is determined that changes to plasma transport coefficients are required to self-consistently model both plasma and neutral edge dynamics. Pumping is found to modify the poloidal distribution of atomic neutral density, n 0 , along the separatrix, increasing n 0 at the active X-point. Opaqueness to neutrals from high n e in the divertor is found to play a role in mediating neutral penetration lengths and hence, the poloidal distribution of neutrals along the separatrix. Pumped discharges thus require a larger particle diffusion coefficient than that inferred purely from 1D experimental profiles at the outer midplane.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗