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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 OSTI2025

First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport

Lanthanide transport plays a crucial role in the performance and longevity of metallic nuclear fuels. This study examines the diffusion behavior of Ce and Nd—two major fission products—in body-centered cubic (BCC) Cr and V, which are potential liner or coating materials for mitigating fuel-cladding chemical interactions (FCCI). Using density functional theory (DFT) calculations and self-consistent mean-field (SCMF) analysis, the vacancy-mediated diffusion coefficients are evaluated. Our findings reveal that Ce and Nd act as oversized solutes and are strongly bound to vacancies in BCC Cr and V, with diffusivities in Cr significantly lower than in V and in hexagonal closed-packed (HCP) Zr, as investigated in our previous work. The activation energies for Ce and Nd diffusion are 3.39 and 3.32 eV, respectively, in BCC Cr, and 2.56 and 2.33 eV, respectively, in BCC V. Analysis of vacancy drag and partial diffusion coefficient ratios indicates a strong tendency for lanthanide enrichment at vacancy sinks in BCC Cr, and to a lesser extent in BCC V, with this effect persisting up to the melting point in Cr and remaining substantial for Nd in V at high temperatures. Under irradiation, the increase in vacancy concentration is expected to enhance lanthanide transport, potentially accelerating interactions at liner-cladding interfaces. Although BCC Cr exhibits relatively low lanthanide diffusivities under equilibrium conditions, the expected segregation tendencies under irradiation suggest that Zr liners may be a more favorable option. Further investigations using rate theory, cluster dynamics, and phase-field modeling are required to quantitatively assess the performance of these materials in reactor environments.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Precise Linker Length and Dynamic Bond Exchange Control Penetrant Diffusion in Dense Vitrimers

Polymer networks with dynamic covalent bonds have been investigated for their self-healing ability, recyclability, and potential as more sustainable materials. Recent results have indicated that in some cases, bond exchange can enhance the transport of penetrants in dense networks, pointing to their potential for separations of membranes. Here, imine dynamic bonds in ethylene oxide (EO) networks with precise linker lengths were synthesized to investigate the transport of N,N′-bis(2,5-di-tert-butylphenyl)-3,4,9,10-perylenedicarboximide (BTBP), a large, anisotropic dye molecule. Networks with mesh sizes smaller than, comparable to, and greater than the size of the penetrant axes were investigated to probe the effects of bond exchange and network confinement on transport. Mesh sizes, which ranged from 0.5 to 1.62 nm, were determined from shear rheology, glass transitions by calorimetry, and probe diffusion coefficients by fluorescence recovery after photobleaching. Permanent networks with identical EO chain lengths were prepared as control samples, and up to a 3 orders of magnitude increase in diffusion coefficient is observed in the dynamic systems for short linkers containing 13 backbone atoms. The longest linkers with 71 backbone atoms show no difference between the permanent and dynamic networks. Linkers shorter than 11 backbone atoms, corresponding to a mesh size smaller than the penetrant small axis, diffusion is no longer observable on the experimental time scale, indicating a sharp cutoff attributed to the precise linkers and narrow mesh size distribution. The dynamic imine exchange time scales were compared to the diffusive hopping times of penetrants and indicate that exchange can occur during a diffusive displacement. Furthermore, these findings provide insights into the factors affecting penetrant transport in dense polymers and inspire the development of next-generation selective polymer membranes.

Diffusion↗
DOE OSTI2024

Multi-Tiered Estimation for Correlation Spectroscopy in 3D (MTECS3D) v0.1

This innovative software estimates rotational diffusion coefficients of particles from X-ray photon correlation spectroscopy (XPCS) data of monodispersed particle systems. It is the first method capable of extracting rotational diffusion information from three-dimensional particle systems using XPCS. Using the angular-temporal cross-correlation of the XPCS images, this software is able to estimate the rotational diffusion coefficients with only a few percent relative errors while requiring minimal prior knowledge of particle structures. This software enhances XPCS analysis capabilities, allowing researchers to study translational and rotational Brownian dynamics of particles in suspension across various temporal and spatial scales.

Hu, Zixi↗
DOE OSTI2025

Diffusion of Atoms in Glassy Mixtures of Deuterium and Lithium

The diffusion coefficients of D and Li were calculated in amorphous, glassy Li+D mixtures for various concentrations of D in lithium over the temperature range 100–1000 K. The densities of the mixtures as a function of temperature were also determined. The diffusion coefficients were obtained by the analysis of the mean-squared displacement using molecular dynamics with ReaxFF, a reactive force field. In conclusion, the diffusion and density data obtained for Li+D mixtures were compared with the available experimental and calculated data reported in the literature.

Diffusion↗
DOE OSTI2024

Compression Acceleration of Protons and Heavier Ions at the Heliospheric Current Sheet

Abstract Recent observations by the Parker Solar Probe (PSP) suggest that protons and heavier ions are accelerated to high energies by magnetic reconnection at the heliospheric current sheet (HCS). By solving the energetic particle transport equation in large-scale MHD simulations, we study the compression acceleration of protons and heavier ions in the reconnecting HCS. We find that the acceleration of multispecies ions results in nonthermal power-law distributions with a spectral index consistent with the PSP observations. Our study shows that the high-energy cutoff of protons can reach E max ∼ 0.1 –1 MeV depending on the particle diffusion coefficients. We also study how the high-energy cutoff of different ion species scales with the charge-to-mass ratio E max ∝ ( Q / M ) α . When determining the diffusion coefficients from the quasi-linear theory with a Kolmogorov magnetic power spectrum, we find that α ∼ 0.4, which is somewhat smaller than α ∼ 0.7 observed by PSP.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Beyond fragmented dopant dynamics in quantum spin lattices: Robust localization and non-Gaussian diffusion

The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their behavior, especially out of the equilibrium and at nonzero temperatures. In this paper, we take a significant step towards a much deeper understanding based on state-of-the-art matrix-product-state calculations. In particular, we investigate the nonequilibrium dynamics of a dopant in two-leg 𝑡−𝐽 ladders with antiferromagnetic XXZ spin interactions. In the Ising limit, we find that the dopant is localized for all investigated nonzero temperatures due to an emergent disordered potential, with a localization length controlled by the underlying correlation length of the spin lattice, which increases exponentially with decreasing temperature. The dopant, hereby, only delocalizes asymptotically in the zero temperature limit. This greatly generalizes the localization effect discovered recently in Hilbert space fragmented models [Phys. Rev. Res. 6, 023325 (2024), SciPost Phys. Core 7, 054 (2024)]. In the presence of spin-exchange processes at rate 𝛼, the dopant diffuses with a diffusion coefficient, 𝐷 ℎ , depending nonmonotonically on 𝛼. It initially increases linearly as 𝐷 ℎ ∝ 𝛼 for 𝛼 ≪ 1 before dropping off as 𝛼 −1 for 𝛼 > 1. Moreover, we show that the underlying spin dynamics at infinite temperature behaves qualitatively the same, albeit with important quantitative differences. We substantiate these findings by showing that the dynamics features self-similar scaling behavior, which strongly deviates from the Gaussian behavior of regular diffusion, especially for weak spin exchange. Finally, we show that the diffusion coefficient 𝐷 ℎ follows an Arrhenius relation at high temperatures, whereby it is exponentially suppressed upon cooling.

Anomalous diffusion↗
DOE OSTI2026

Mass dependence of overshooting beneath convective envelopes

State of the art stellar evolution codes [Paxton et al., 2010, Demarque et al., 2004, Weiss and Schlattl, 2008, Siess et al., 2013, Christensen-Dalsgaard, 2008] evoke a diffusive process to model convective overshooting. The diffusion coefficient [Freytag et al., 1996, Pratt et al., 2017] used in the model can be set to change with the classification of the convective zone as non-burning, H-burning, He-burning, or metal-burning. It can also be set to change at defined evolutionary points, such as the bottom of the asymptotic giant branch, or during the third dredge up [Herwig, 2000, Lugaro et al., 2003]. Aside from these abrupt changes, the diffusion coefficient is typically locked to a percentage of the pressure scale height measured at the convective boundary. However, there is no theoretical reason for convective overshooting, or indeed other convective properties, to change in the same way that the pressure scale height changes as a star evolves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Rapid Bayesian High Entropy Alloy Designs Fabricated via Wire Arc Additive Manufacturing

Purpose: This project seeks to demonstrate a new high-throughput (rapid) alloy design technique applied to creating new high entropy alloys (HEAs) for extreme environments. High entropy alloys shift the design paradigm from being focused on a single principal element (e.g. nickel-based alloys) to target alloys that include high atomic fractions (X >10%) of multiple elements. These HEA materials can exhibit sluggish diffusion and enhanced corrosion resistance, ideal for potential applications in advanced ultra supercritical (A-USC) steam cycles for power generation. Scope: The addition of multiple elements in high atomic fractions creates an enormous design space that cannot easily be investigated by traditional material design strategies such as designed of experiments (DOE). This project utilizes a Bayesian machine learning algorithm that has been modified to work with calculation of phase diagrams (CALPHAD) software. This Bayesian algorithm reduces manual inputs and increase the likelihood of achieving an optimal solution. Compositional inputs to this algorithm will be assessed using existing material property models for high temperature strength and corrosion resistance. The target for alloy performance will be a 15% (~100 ⁰C) increase in allowable service temperature beyond heat-resistant stainless steels while maintaining or improving alloy cost and corrosion resistance. Haynes 230 was selected as a baseline, which is 57 wt% Ni with 22 wt% Cr 14 wt% W, and 2 wt% Mo as solid solution strengtheners. In addition to rapid design via Bayesian machine learning, the alloys were rapidly fabricated using a multi-wire arc additive manufacturing (mWAAM) technique which allows for precise control of alloy composition and assessing of alloy design “windows” to study composition effects. Build speeds for wire-arc additive processes are among the highest for additive technologies enabling rapid and reliable sample fabrication when compared to conventional methods such as arc button melting. The mWAAM samples will be rapidly characterized via instrumented indentation for room temperature modulus and strength and for elevated temperature strength via hot hardness tests. After being screened with hardness testing, potential alloys will be further evaluated with conventional microscopy techniques including scanning electron microscopy (SEM) and transmission electron microscopy (TEM) to assess agreement with modeling results. The most promising compositions will also be evaluated by printing full sized tensile specimens for mechanical behavior tests at elevated temperatures. Results: Bayesian machine learning of a single performance function was initially used to optimize five performance metrics: 1) single phase stability, 2) yield strength, 3) creep resistance (low diffusion coefficient), 4) freezing range (weldability), and 5) material cost. The single performance function was suboptimal as assumptions had to be made about the results while formulating the optimization. A goal-oriented Bayesian optimization strategy (Hanaoka, 2021) was implemented with CALPHAD for use with the five metrics above. This multi-objective Bayesian optimization (MOBO) enabled the design of NiCrCoFe alloys with V and W additions. A base composition of NiCoCr was selected as Ni provides a stable FCC matrix, Cr aids corrosion/oxidation resistance, and Co is a solid-solutions strengthener that also improves creep by increasing the activation energy. Fe helps reduce diffusion coefficients and cost. Finally, V and W were selected for their reasonable solubility and high atomic misfit to aid in solid solution strengthening. Cracking of the mWAAM specimens was an early issue, and the Easton solidification cracking model (Easton et al., 2014a) was selected for addition to the MOBO function. High performing alloys fabricated by mWAAM included Ni 28 Cr 25 Co 26 Fe 15 V 8 and Ni 62 Cr 18 Co 1 Fe 3 W 15 . It was observed that even after adapting the mWAAM process for W, the W did not fully dissolve. To fully evaluate the Ni 62 Cr 18 Co 1 Fe 3 W 15 composition, a cored wire (80-20 NiCr sheath/powder core) was manufactured and printed via WAAM, and HIP’ing was utilized to homogenize and densify the printed alloy. The V and W alloys produced met metrics 1 (solid solution), 4 (solidification cracking), and 5 (cost). However, an unmodeled mechanism of thermal stress cracking was identified in the WAAM produced materials, perhaps exacerbated by the lack of grain boundary strengthening elements (B, C). Conclusions & Recommendations: A high-throughput (rapid) alloy design technique was applied to designing and manufacturing new high entropy alloys (HEAs) for extreme environments utilizing MOBO and mWAAM. The developed process was rapid and effective in addressing the mechanisms included in the model. The lack of grain boundary strengthening element additions (e.g., B, C) was a simplification that likely produced thermal stress cracking that turned into a large part of the investigation. Additions on the order of 0.005 wt% B and 0.05 wt% C likely would have minimized thermal stress grain boundary cracking. Overall, the high throughput design strategy is promising for rapid design of metrics-driven alloys for advanced ultra supercritical (A-USC) steam cycles for power generation. The MOBO and mWAAM process could be commercialized to accelerate metrics-driven alloy design. In addition, the cored-wire process utilized for scale-up is a promising high-volume process for WAAM alloy development and scale-up.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Complete quasilinear model for the acceleration-driven lower hybrid drift instability and a computational assessment of its validity

A complete quasilinear model is derived for the electrostatic acceleration-driven lower hybrid drift instability in a uniform two-species low-beta plasma in which current is perpendicular to the background magnetic field. The model consists of coupled nonlinear velocity space diffusion equations for the volume-averaged ion and electron distribution functions. Each species' diffusion coefficient depends on a time-evolving spectral density of the electric-field energy per unit volume and a time-evolving dispersion relation. The dispersion relation is expressed analytically in integral form without the use of asymptotic limits and applies to arbitrary distribution functions, so long as they can be expressed as a function of one velocity coordinate, e.g., f⁡(vy) or f⁡(v⊥). The quasilinear model conserves energy and is complete in that it fully describes the evolution of the distribution functions, including resonant and nonresonant particle-wave interactions, while accounting for distribution-function-dependent mixed-complex frequencies. Further, the quasilinear diffusion model is solved numerically and self-consistently using a Crank-Nicolson temporal discretization and a second-order finite-volume velocity-space discretization. Numerical solutions are compared to nonlinear fourth-order accurate continuum kinetic Vlasov-Poisson simulations. Evolution of electric-field energy, growth rates, distribution functions, and diffusion coefficients are shown to be in agreement with Vlasov simulations. The quasilinear model is shown to predict anomalous transport terms, like resistivity and heating, to within a factor of order unity. Discrepancies between the quasilinear model and Vlasov simulations are assessed and attributed primarily to lack of damping in the quasilinear description and to the use of unperturbed-orbit susceptibilities in the linear theory dispersion relation. The results illuminate the predictive accuracy of the quasilinear model, place approximate bounds on its validity, and provide much needed vetting of quasilinear theory's ability to predict the nonlinear state of a microturbulent plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

HTO and selenate diffusion through compacted Na-, Na–Ca-, and Ca-montmorillonite

Radionuclide transport in smectite clay barrier systems used for nuclear waste disposal is controlled by diffusion, with adsorption significantly retarding transport rates. While a relatively minor component of spent nuclear fuel, 79 Se is a major driver of the safety case for spent fuel disposal due to its long half-life (3.3×10 5 yr) and its low adsorption to clay (K D < 10 L/kg), thus a thorough understanding of Se diffusion through clay is critical for understanding the long-term safety of spent fuel disposal systems. Through-diffusion experiments with tritiated water (HTO, conservative tracer) and Se(VI) were conducted with a well-characterized, purified montmorillonite source clay (SWy-2) under a constant ionic strength (0.1 M) and three different electrolyte compositions: Na + , Ca 2+ , and a Na + -Ca 2+ mixture at pH 6.5 in order to probe the effects of electrolyte composition and interlayer cation composition on clay microstructure, Se(VI) aqueous speciation, and ultimately diffusion. Further, the results were modeled using a reactive transport modeling approach to determine values of porosity (ε), D e (effective diffusion coefficient), and K D (distribution coefficient for adsorption). HTO diffusive flux was higher in Ca-montmorillonite (D e =1.68×10 -10 m 2 s -1 ) compared to Na-montmorillonite (De=7.83×10 -11 m 2 s -1 ). This increase in flux is likely due to a greater degree of clay layer stacking in the presence of Ca 2+ compared to Na + , which leads to larger inter-particle pores. Overall, the Se(VI) flux was much lower than the HTO flux due to anion exclusion, with Se(VI) flux following the order Ca (D e = 1.03×10 -11 m 2 s -1 ) > Na–Ca (D e = 2.12×10 -12 m 2 s -1 ) > Na (D e = 1.28×10 -12 m 2 s -1 ). These differences in Se(VI) flux are due to a combination of factors, including (1) larger accessible porosity in Ca-montmorillonite due to clay layer stacking and smaller electrostatic effects compared to Na-montmorillonite, (2) larger accessible porosity for neutral-charge CaSeO4 species which makes up 32% of aqueous Se(VI) in the pure Ca system, and (3) possibly higher Se(VI) adsorption for Ca-montmorillonite. Through a combination of experimental and modeling work, this study highlights the compounding effects that electrolyte and counterion compositions can have on radionuclide transport through clay. Diffusion models that neglect these effects are not transferable from laboratory experimental conditions to in situ repository conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Effect of particle shape on stratification in drying films of binary colloidal mixtures

The role of particle shape in evaporation-induced auto-stratification in polydisperse colloidal suspensions is explored with molecular dynamics simulations of mixtures of spheres and aspherical particles. A unified framework based on the competition between diffusion and diffusiophoresis is proposed to understand the effects of shape and size dispersity. In general, particles diffusing more slowly (e.g., larger particles) tend to accumulate more strongly at the evaporation front. However, larger particles have larger surface areas and therefore greater diffusiophoretic mobility. Hence, they are more likely to be driven away from the evaporation front via diffusiophoresis. For a rapidly dried bidisperse suspension containing small and large spheres, the competition leads to “small-on-top” stratification. Here, we employ a computational model in which the diffusion coefficient is inversely proportional to particle mass. For a mixture of spheres and aspherical particles with similar mass, the diffusion contrast is reduced, and the spheres are always enriched at the evaporation front as they have the smallest surface area for a given mass and, therefore, the lowest diffusiophoretic mobility. Furthermore, for a mixture of solid and hollow spheres that have the same outer radius and thus the same surface area, the diffusiophoretic contrast is suppressed, and the system is dominated by diffusion. Consequently, the solid spheres, which have a larger mass and diffuse more slowly, accumulate on top of the hollow spheres. Finally, for a mixture of thin disks and long rods that differ significantly in shape but have similar mass and surface area, both diffusion and diffusiophoresis contrasts are suppressed, and the mixture does not stratify.

Classical molecular dynamic simulations↗
DOE OSTI2025

Relationship between microporous structure and light gas transport through glassy polymeric membranes revealed by molecular simulations

Microporous glassy polymers are attractive materials for gas separation membranes, due to their high permeability and tailorable selectivity, provided physical aging can be delayed. The archetypal microporous glassy polymer, PTMSP, can be blended with a hyper-crosslinked isatin–triptycene porous polymer network (PPN) to delay physical aging. However, while PPN is effective at reducing physical aging, it also affects the permeability of light gases through PTMSP. Molecular dynamics simulations were used here to shed fundamental light on the mechanisms responsible for these effects. Atomistic models are developed that satisfactorily reproduce experimental observations such as matrix density and cavity size distributions for neat PTMSP as well as for PTMSP–PPN blends. Analysis of the simulation results suggests that physical aging is delayed because the PPN inclusions slow down PTMSP relaxation while reducing the connectivity between free volume pockets. To understand how PPN inclusions affect light gas permeability, the atomistic models developed are used to probe CO 2 and CH 4 diffusion and sorption. These simulations are conducted for PTMSP matrices exhibiting varying density, towards reproducing experimental permeability data. Interrogating the simulation trajectories, it is discovered that while CH 4 travels preferentially through the free volume cavities, CO 2 preferentially interacts with the available surfaces, especially in the presence of PPN. These differences help interpret experimental observations. The transport of C 2 H 6 and H 2 S through PTMSP matrices was also investigated. These gases, and in particular H 2 S, were found to absorb within PTMSP, yielding very low diffusion coefficients. The ability to predict differences in diffusion pathways for various natural gas components unveils the possibility of engineering membranes to control permeability and selectivity towards large-scale applications.

Bao Le, Tran Thi [Univ. of Oklahoma, Norman, OK (U↗
DOE OSTI2024

Dynamics of carrier injection through V-defects in long wavelength GaN LEDs

The efficiency of high-power operation of multiple quantum well (QW) light emitting diodes (LEDs) to a large degree depends on the realization of uniform hole distribution between the QWs. In long wavelength InGaN/GaN QW LEDs, the thermionic interwell hole transport is hindered by high GaN barriers. However, in polar LED structures, these barriers may be circumvented by the lateral hole injection via semipolar {$10\bar{1}1$} QWs that form on the facets of V-defects. The efficiency of such carrier transfer depends on the transport time since transport in the semipolar QWs is competed by recombination. In this work, we study the carrier transfer from the semipolar to polar QWs by time-resolved photoluminescence in long wavelength (green to red) LEDs. We find that the carrier transfer through the semipolar QWs is fast, a few tens of picoseconds with the estimated room temperature ambipolar diffusion coefficient of ∼5.5 cm 2 /s. With diffusion much faster than recombination, the hole transport from the p-side of the structure to the polar QWs should proceed without a substantial loss, contributing to the high efficiency of long wavelength GaN LEDs.

Crystallographic defects↗
DOE OSTI2026

Understanding NBI heating and fueling in LTX-β tokamak

My work on the contract DE-SC=0023274 (July, 2022 - July, 2025) was focused on understanding the plasma fueling by NBI. On Dec. 1998 with Sergei Krasheninnikov (UCSD, San Diego, CA) we initiated the Li Wall Fusion (LiWFusion) as a new concept of magnetic fusion [1]. The new 1 2 plasma 3 4 5 6 2.1 Overview of rate coefficients, mean-free paths λH0 , and diffusions coefficients 6 2. GSV code for ⟨σv⟩ analysis of NBI fueling concept was a reaction of the lack of luck of tokamak fusion with QDT = 1 on TFTR and JET. We recognized the edge plasma cooling by recycling to be the route reason of the tokamak problems on the way to burning plasma. LiWFusion relies on plasma pumping by a lithium layer on the inner walls of the plasma chamber, combined with the plasma heating and fueling by the Neutral Beam Injection (NBI). These two innovations eliminate the route problem of the tokmak fusion. The concept became theoretically mature in 2006. In 2012, the technology of continuously Flowing Liquid Lithium (24/7-FLiLi) was invented by me for the future implementations of the LWFusion concept. At the same time, my every presentation on LiWFusion to International Symposium on Lithium Applications since 2010 was objected by some person with words “Everybody since the 1970s knows that plasma fueling by NBI is impossible”. I dropped the name of the author of this objection and ignored his views. My work on the current grant on NBI fueling of LTX-β not only clarified the issue but resolved it in an astonishing way. The NBI fueling was fully understood (thus humiliating the current dogmatic fusion community). The new future of LTX-β dedicated for decades to Li in tokamaks, as well as of the entire magnetic fusion program was envisioned, in sharp contrast with the fallure of OFES in the post-TFTR era of 21st century.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Charge Carrier and Spin Diffusion in a Polycrystalline and Single Crystal Lead Halide Perovskite Semiconductor

The directed movement of spin-bearing excitations in semiconductors can enable many potential schemes for spintronic applications. Understanding the mechanism of spin motion, as opposed to charge carrier or exciton motion, may require specialized techniques and sample conditions. Here we employ the noncontact and time-resolved technique of light-induced transient grating spectroscopy (LITG) to measure both carrier and spin motion in a perovskite semiconductor with varying crystallinity. The carrier motion aligns with expectations from past studies undertaken at low fluence, revealing an ambipolar diffusion coefficient on the order of 1 cm 2 /sec and diffusion length of roughly 1.5 μm for single crystals that is strongly attenuated as crystallite size decreases. The spin diffusion is measured with cross-polarized excitation beams and uncovers an intensity-dependent coefficient rising above 100 cm 2 /sec. The fast room-temperature spin relaxation limits the spin diffusion length, but the remarkable speedup of spin over carrier diffusion suggests a mechanism involving a combination of exchange-mediated and doping effects that enhance spin transport.

14 SOLAR ENERGY↗
DOE OSTI2025

Dynamics of heavy quarks in strongly coupled $\mathcal{N}$ = 4 SYM plasma

We calculate the probability distribution P(k) for a heavy quark with velocity v propagating through strongly coupled N = 4 SYM plasma in the ’t Hooft limit (N c → ∞, λ = g 2 N c → ∞) at a temperature T to acquire a momentum k due to interactions with the plasma. This distribution encodes the well-known drag coefficient η D and the transverse and longitudinal momentum diffusion coefficients κ T and κ L . The jet quenching parameter $\hat{q}$ can be extracted from P(k) for v = 1. Going beyond these known Gaussian characteristics of P(k), our calculation determines all of the higher order and mixed moments to leading order in 1/$\sqrt{λ}$ for the first time. These non-Gaussian features of P(k) include qualitatively novel correlations between longitudinal energy loss and transverse momentum broadening at nonzero v. We show that all higher moments scale characteristically with an effective temperature of the boosted plasma in the heavy quark rest frame, and we demonstrate that these non-Gaussian characteristics can be sizable in magnitude and even dominant in physically relevant situations. We use these results to derive a Kolmogorov equation for the evolution of the probability distribution for the total momentum of a heavy quark that propagates through strongly coupled plasma. This evolution equation accounts for all higher order correlations between transverse momentum broadening and longitudinal energy loss, which we have calculated from first principles. It reduces to a Fokker-Planck equation when truncated to only include the effects of η D , κ T and κ L . Remarkably, while heavy quarks do not reach kinetic equilibrium with the plasma if evolved with this Fokker-Planck equation, by showing that the Boltzmann distribution is a static solution of the all-order Kolmogorov equation that we have derived we demonstrate that heavy quarks do reach kinetic equilibrium if evolved with this equation. Our results thus provide a dynamically complete framework for understanding the thermalization of a heavy quark that may be initially far from equilibrium in the strongly coupled N = 4 SYM plasma — as well as new insight into heavy quark transport and equilibration in quark-gluon plasma.

Holography and Hydrodynamics↗
DOE OSTI2025

Self-Consistent Relativistic Electron Scattering using the Sherlock Scattering Model for X-ray Diagnostics

We present on a new, self-consistent, arbitrary-temperature Romberg integration scheme for modeling electron scattering in materials in a LANL Lagrangian Shock Hydro (LSH) code. Electron beam-target interactions are fundamental to a wide range of scientific and technological applications. When high-energy electron beams hit their target, they may scatter, deposit energy, or ionize the source. These processes govern the behavior and outcomes in nanotechnology manufacturing, electron microscopy, and modern X-ray diagnostics. Simulating these interactions is essential for interpreting experimental results, predicting material responses, and designing efficient tools and experiments. At Los Alamos, this is done using a LSH code, which is a multi-dimension, multi-material, massively parallel, multi-physics code used to simulate applications from asteroid impacts to electron beam interactions. By effectively and efficiently modeling the way that electrons scatter from the beam we can bolster these simulations and more accurately predict experimental outcomes. The model currently implemented in the LSH of interest is based on work by Papp and does not self-consistently preserve momentum in the slightly relativistic regime; here we adopt a model proposed by Braams and Karney and implement a Romberg integration scheme to compute the diffusion tensor. In this paper we will provide background on the Braams-Karney diffusion tensor as well as the Romberg integration scheme we employed to numerically solve for it. We will show that our integration scheme is accurate in solving for the set of scalar potentials used to re-express the diffusion tensor in differential form, and in solving for the diffusion coefficients in the larger LSH code. By using this diffusion tensor rather than the existing Papp one, and numerically integrating it with a Romberg method, we produce much more accurate, self-consistent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗