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DOE OSTI2024

High Pressure Melting Curve of Fe‐Si: Implication for the Thermal Properties in Mercury's Core

The motion of liquid iron (Fe) alloy materials in the outer core drives the dynamo, which generates Mercury's magnetic field. The assessment of core models requires laboratory measurements of the melting temperature of Fe alloys at high pressure. Here, we experimentally determined the melting curve of Fe9wt%Si and Fe17wt%Si up to 17 GPa using in situ and ex situ measurements of intermetallic fast diffusion that serves as the melting criterion in a large-volume press. Our determined melting slopes are comparable with previous studies up to about 17 GPa. However, when extrapolated, our melting slopes significantly deviate from previous studies at higher pressures. For Mercury's core with a model composition of Fe9wt%Si, the melting temperature-depth profile determined in our study is lower by ∼150–250 K when compared with theoretical calculations. Using the new melting curve of Fe9wt%Si and the electrical resistivity values from a previous study of Fe8.5wt%Si, we estimate that the electronic thermal conductivity of liquid Fe9wt%Si is 30 Wm −1 K −1 at the Mercury's CMB pressure of 5 GPa and 37 Wm −1 K −1 at an assumed ICB of 21 GPa, corresponding to heat flux values of 23 mWm −2 and 32 mWm −2 , respectively. These values provide new constraints on the core models.

58 GEOSCIENCES↗

DOE OSTI2026

A chemical bonding based descriptor for predicting the role of anharmonicity induced by quantum nuclear effects in hydride superconductors

Quantum nuclear effects (QNEs) can significantly alter a material’s crystal structure and phonon spectra, impacting properties such as thermal conductivity and superconductivity. However, predicting a priori whether these effects will enhance or suppress superconductivity, or destabilize a structure, remains a grand challenge. Herein, we address this unresolved problem by introducing two possible descriptors, based upon the integrated crystal orbital bonding index (iCOBI) or the bond valence function, to predict the influence of QNEs on a crystal lattice’s dynamic stability, phonon spectra and superconducting properties. We find that structures with atoms in symmetric chemical bonding environments exhibit greater resilience to structural perturbations induced by QNEs, while those with atoms in asymmetric bonding environments are more susceptible to structural alterations, resulting in enhanced superconducting critical temperatures.

Physical chemistry↗

DOE OSTI2025

First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs 2 Te photocathode

The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community, particularly for applications such as free electron lasers (FEL) and compact accelerators. Cesium telluride (Cs 2 Te) is a widely used photocathode material and it is presumed to offer resilience to higher gradients because of its wider band gap compared to other semiconductors. Despite its advantages, crucial material properties of Cs 2 Te remain largely unknown both in theory and experiments. In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs 2 Te. It is found that Cs 2 Te has an intrinsic mobility of 20 cm 2 /Vs for electrons and 2.0 cm 2 /Vs for holes at room temperature. The low mobility is primarily limited by the strong polar optical phonon scattering. Cs 2 Te also exhibits ultralow lattice thermal conductivity of 0.2 W/(m*K) at room temperature. Based on the energy gain/loss balance under external field and electron–phonon scattering, we predict that Cs 2 Te has a dielectric breakdown field in the range from ~ 60 to ~ 132 MV/m at room temperature dependent on the doping level of Cs 2 Te. Our results are crucial to advance the understanding of applicability of Cs 2 Te photocathodes for high-gradient operation.

36 MATERIALS SCIENCE↗

DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Thermodynamics and transport in molten chloride salts and their mixtures

Relationship between thermophysical properties and phonon mean free path. Heat capacity, viscosity, and thermal conductivity in ionic liquids decrease as mean free path decreases and dynamics become less “solid-like” and collect motion diminishes.

Cockrell, C. [Nuclear Futures Institute, Bangor Un↗

DOE OSTI2025

Asymmetric linker generates intrinsically disordered metal–organic framework with local MOF-74 structure

Here, we report an intrinsically disordered MOF in the MOF-74 family, Mg 2−x (as-dobpdc) (as-dobpdc 4− = 3′,4-dioxidobiphenyl-3,4′-dicarboxylate). Despite the absence of crystallinity, this material exhibits local ordering consistent with that of its crystalline isomers, maintains porosity, and exhibits a high density of open metal sites. Metal–organic frameworks (MOFs) are typically valued for their combination of crystallinity, porosity, and tunability. However, amorphous MOFs can retain local order while introducing advantages, such as broader distribution of active sites types, reduced thermal conductivity, and emergent modes of tunability via control over the type of disorder. Conventional amorphization strategies rely on external stimuli including pressure, temperature, stress, electrical discharge, or fast precipitation. Recently, amorphous MOFs have been accessed directly using low symmetry organic linkers.

Dinakar, Bhavish [Massachusetts Institute of Techn↗

DOE OSTI2025

Beyond the four core effects: revisiting thermoelectrics with a high-entropy design

Low-exergy waste heat, which constitutes the majority of industrial-scale thermal losses, remains largely unrecoverable with conventional technologies. Thermoelectrics offer a solid-state solution for converting this hard-to-access energy into electricity, making them attractive for decentralized power generation and sensor applications. High-entropy materials (HEMs) have gained traction as a strategy for better-performing thermoelectrics, but the mechanisms driving their benefits require further exploration. This article highlights key insights for heat and electronic transport in HEMs. For heat transport, we argue that reduced, and often ultralow, lattice thermal conductivity in HEMs—with respect to ordered counterparts—can be taken for granted, emerging naturally as a fifth core effect of high-entropy systems. While band convergence is often considered beneficial for electronic transport, its impact depends strongly on the electronic structure. We summarize the scenarios where it can be detrimental to thermoelectric performance. These insights motivate strategies that align seamlessly with advancements in artificial intelligence and data-driven approaches, helping accelerate the discovery of next-generation thermoelectric materials.

Oses, Corey [Johns Hopkins Univ., Baltimore, MD (U↗

DOE OSTI2025

Burn propagation in magnetized high-yield inertial fusion

Recent experiments at the National Ignition Facility (NIF) have demonstrated ignition for the first time in an inertial confinement fusion (ICF) experiment, a major milestone allowing the possibility of high energy gain through burn propagation. Use of external magnetic fields, applied primarily to reduce thermal losses, could increase hotspot temperature and ease requirements for ignition, opening up the capsule design space for high energy gain. However, this same restriction of thermal transport has the potential to inhibit burn propagation, which is vital in the attainment of high gain. In this work, radiation-magnetohydrodynamics (MHD) simulations carried out using the code Chimera are used to investigate the effect of a pre-imposed magnetic field on ignition and burn propagation. This paper studies the propagation of burn using both an idealized planar model and in fully integrated 2D MHD simulations of an igniting NIF capsule. A study of magnetized burn propagation in the idealized planar model identifies three regimes of magnetized burn propagation: (1) thermal conduction driven; (2) alpha transport driven; and (3) fully suppressed burn. Simulations of NIF shot N210808 with an applied 40 T axial field show clear indication of burn suppression perpendicular to field lines, with rapid burn observed along field lines. Implosion shape is altered by the field, and anisotropic conduction causes significant modification to the rate of ablation during stagnation. These results highlight the fundamental changes to implosion dynamics in high-yield magnetized ICF and motivate further study to better optimize future magnetized target designs for high gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

An experimentally informed design process for future inertial confinement fusion facilities

The achievement of ignition in the laboratory has renewed interest in defining the requirements for a future high-gain inertial confinement fusion (ICF) facility. Our best chance of predicting future ICF performance is with 3-D radiation hydrodynamic simulations that have been benchmarked against experimental data, but their high computational cost is prohibitive for use in practical design studies. We introduce a hierarchical approach where 3-D simulations are tuned to match experimental measurements and used to train 3-D degradation models in 1-D simulations allowing for accurate predictions over the entire OMEGA direct-drive database. A genetic algorithm was used in combination with the trained 1-D simulations to search for optimal direct-drive implosion designs at driver energies ranging from 20 kJ to 10 MJ. As the fidelity of 3-D codes improves, this approach will provide a viable experimentally informed tool for defining the next ICF facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Hot-spot model for inertial confinement fusion implosions with an applied magnetic field

Imposing a magnetic field on inertial confinement fusion implosions magnetizes the electrons in the compressed fuel; this suppresses thermal losses, which increases temperature and fusion yield. Indirect-drive experiments at the National Ignition Facility with 12 and 26 T applied magnetic fields demonstrate up to 40% increase in temperature, 3× increase in fusion yield, and indicate that magnetization alters the radial temperature profile [Moody et al., Phys. Rev. Lett. 129, 195002 (2022); Lahmann et al., APS DPP (2022)]. In this work, we develop a semi-analytic hot-spot model, which accounts for the two-dimensional (2D) Braginskii anisotropic heat flow due to an applied axial magnetic field. First, we show that hot-spot magnetization alters the radial temperature profile, increasing the central peakedness, which is most pronounced for moderately magnetized implosions (with 8–14 T applied field), compared to both unmagnetized (with no applied field) and highly magnetized (with 26 T or higher applied field) implosions. This model explains the trend in the experimental data, which finds a similarly altered temperature profile in the 12 T experiment. Next, we derive the hot-spot model for gas-filled (Symcap) implosions, accounting for the effects of magnetization on the thermal conduction and in changing the radial temperature (and density) profiles. Using this model, we compute predicted central temperature amplification and yield enhancement scaling with the applied magnetic field. The central temperature fits the experimental data accurately, and the discrepancy in the yield suggests a systematic (independent of applied field) degradation, such as mix, and additional degradation in the reference unmagnetized shot, such as reduced laser drive, increased implosion asymmetry, or the magnetic field suppressing ablator mixing into the hot-spot.

Alpha particles↗

DOE OSTI2025

Nonlocal effects on thermal transport in hydrodynamic simulations of unmagnetized MagLIF-relevant gaspipes on NIF

We present simulations of heat flow relevant to gaspipe experiments on the National Ignition Facility to investigate kinetic effects on transport phenomena. D 2 and neopentane (C 5 H 12 ) filled targets are used to study the laser preheat stage of a MagLIF scheme where an axial magnetic field is sometimes applied to the target. Simulations were done with the radiation-MHD code HYDRA with a collision-dominated fluid model and the SNB nonlocal electron thermal conduction model. Using the SNB model to evolve the electron temperature increased the heat front propagation of neopentane gas targets compared to a local model by limiting radial heat flow. This increases electron temperature near the axis, which decreases laser absorption. We find that the effect of heat flow models on temperature profiles and laser propagation is modest. Beyond the SNB model, we utilize HYDRA to initialize plasma conditions for the Vlasov–Fokker–Planck K2 code. We run K2 until a quasi-steady state is reached and examine the impact of kinetic effects on heat transport. Although axial heat flow is well predicted by fluid models, the fluid model consistently overpredicts radial heat flow up to 150% in regions with the largest temperature gradient of D 2 filled gaspipes. On the other hand, the SNB nonlocal electron conduction model is found to be adequate for capturing kinetic heat flow in gaspipes.

Lau, Ryan Y. [Univ. of Colorado, Boulder, CO (Unit↗

DOE OSTI2025

Numerical investigation of magneto-inertial fusion targets magnetized by dynamic enforcement of helical current flow

Magnetized Liner Inertial Fusion (MagLIF) targets require premagnetization to reduce thermal conduction losses from the laser-heated fuel to the liner material during implosion. MagLIF targets are typically magnetized by external magnetic field coils which are technologically limited to providing <20 T axial magnetic fields in the fusion fuel. We present a novel target design, AutoMag-D, which employs dynamic enforcement of helical current in the liner, resulting in >20 T axial magnetic field in the fuel region prior to implosion without the need of external magnetic field coils. These self-magnetizing liners are made of helically oriented alternating electrically conductive material and electrically insulating material surrounded by a thin, conductive outer radial layer. As the liner is pulsed with a ∼ 20 MA, ∼ 100 ns rise time drive current from Z, the outer layer of conductive material is shocked and intensely Joule heated, causing it to melt, vaporize, and turn to plasma. This allows the magnetic drive field to diffuse radially inward which dynamically enforces current flow in the helical conduction paths in the liner and produces axial magnetic field in the fuel region prior to implosion of the inner liner surface. AutoMag-D liner designs do not require dielectric breakdown of electrically insulating material (as in traditional auto-magnetizing helical liners) and do not require helical return current geometries (as in dynamic screw pinches). We present results from three-dimensional radiation-magnetohydrodynamic simulations of MagLIF implosions employing AutoMag-D liner designs. Simulated AutoMag-D targets demonstrate improved fuel conditions and thermonuclear yield compared to traditional MagLIF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

The role of sample–window coupling in shock temperature experiments

Radiometric studies of opaque materials under shock compression probe a sample–window interface that may be very different than the bulk state. Subtle experimental details, particularly an initial sample–window gap vs an adhesively bonded stack, have tremendous influence on measured temperature. This work experimentally tests gapped vs bonded targets and theoretically investigates observed differences in the measured temperature. The results indicate that perturbations created by a thin adhesive are smaller than those suggested by a previous work, whereas sample–window gaps alter the measured state more significantly than that previously realized.

Adhesives↗

DOE OSTI2026

Nonlinear magnetohydrodynamic modeling of ideal ballooning modes in high- β Wendelstein 7-X plasmas

We present nonlinear magnetohydrodynamic (MHD) simulations of high- β Wendelstein 7-X plasmas using the stellarator extension of the M3D- C 1 code, building on the recent work that shows benign saturation of ideal ballooning modes above the designed β limit in the standard configuration [Zhou et al., Phys. Rev. Lett. 133, 135102 (2024)]. First, we examine the results' sensitivity to the parallel thermal conductivity. It is found that while an increased parallel conductivity reduces the linear growth rate, the saturated pressure profile is barely affected. Second, we consider the dependence on the profile shape. It is shown that an equilibrium with a peaked pressure profile and lower β is subject to more significant change than a broad profile with higher β and a larger growth rate, suggesting that benign saturation, or nonlinear stability, is not guaranteed and not dictated by linear growth. Third, we study the influence of the magnetic configuration, with the equilibrium rotational transform varied by adjusting the planar coil current. With similar growth rates, similar magnitudes of profile change are found regardless of the presence of a low-order resonance, which implies that the saturation mechanism is not specific to a resonant or non-resonant mode. These results indicate that MHD stability should still be treated seriously in stellarator operation and design, for which nonlinear modeling using tools like M3D- C 1 can play an instrumental role.

Zhou, Yao [Shanghai Jiao Tong University (China)] ↗

DOE OSTI2026

Size scaling of acceleration phase energetics and its effects on direct-drive DT-layered implosions

A fundamental question in inertial confinement fusion is how implosion performance, and therefore ignition thresholds and fusion gain, evolve with target size. In laser-driven direct drive fusion, the scaling of laser-drive performance with size is critical to this evolution and to extrapolating results from the 30-kJ OMEGA laser-fusion experiments to ignition-class facilities such as the National Ignition Facility. Beyond the well-known adverse effects of cross-beam energy transfer (CBET) on drive performance, here we demonstrate that effects related to the non-scaling physics of thermal conduction and electron–ion energy equilibration exert an influence on drive behavior with scale that equals or surpasses that of CBET. We find that a significant portion of the lost implosion performance with increasing scale is due to the loss of shell implosion velocity. Here, we show that while modest modifications to hydro-scaled designs can recover most of the lost implosion velocity, a full hydro-equivalent performance extrapolation is difficult to achieve without CBET mitigation or subcooling below the triple point of DT.

Patel, D. [University of Rochester, NY (United Sta↗

DOE OSTI2025

Loss-of-Coolant Accident Analysis of a High-Burnup Pressurized Water Reactor Core Design Using Gadolinia-Doped UO 2

High-burnup and extended enrichment fuels are of interest for extending the cycle lengths of pressurized water reactors from 18 to 24 months. Changes to the fuel design and core loading scheme have potentially significant safety implications due to power distribution effects, reduced thermal conductivity, and/or increased plenum pressures due to additional burnable poison loadings. Additionally, higher burnups result in increased material degradation and risk of fuel fragmentation, relocation, and dispersal (FFRD). A representative 24-month core design using gadolinia-doped UO 2 was analyzed for performance under large-break (LB) loss-of-coolant accident (LOCA) conditions using PARCS, RELAP5-3D, and BISON. Furthermore, all considered acceptance criteria were met, with no cases exceeding the 1477 K maximum cladding temperature or the post-quench ductility oxidation limit of 17% equivalent cladding reacted. Full-core FFRD susceptibility was estimated to be approximately 455 kg, though high uncertainties exist with current approaches for computing susceptibility. Undoped fuel rods are more likely to be limiting due to higher linear heat rates. Relatively high burnup and linear heat rate rods located in second batch assemblies are of greatest safety significance during LB LOCA for this high-burnup core design.

High burnup↗

DOE OSTI2025

The impact of non-local parallel electron transport on plasma-impurity reaction rates in tokamak scrape-off layer plasmas

Abstract Plasma-impurity reaction rates are a crucial part of modelling tokamak scrape-off layer (SOL) plasmas. To avoid calculating the full set of rates for the large number of important processes involved, a set of effective rates are typically derived which assume Maxwellian electrons. However, non-local parallel electron transport may result in non-Maxwellian electrons, particularly close to divertor targets. Here, the validity of using Maxwellian-averaged rates in this context is investigated by computing the full set of rate equations for a fixed plasma background from kinetic and fluid SOL simulations. We consider the effect of the electron distribution as well as the impact of the electron transport model on plasma profiles. Results are presented for lithium, beryllium, carbon, nitrogen, neon and argon. It is found that electron distributions with enhanced high-energy tails can result in significant modifications to the ionisation balance and radiative power loss rates from excitation, on the order of 50%–75% for the latter. Fluid electron models with Spitzer-Härm or flux-limited Spitzer-Härm thermal conductivity, combined with Maxwellian electrons for rate calculations, can increase or decrease this error, depending on the impurity species and plasma conditions. Based on these results, we also discuss some approaches to experimentally observing non-local electron transport in SOL plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Role of microstructure on flux expulsion of superconducting radio frequency cavities

The trapped residual magnetic flux during the cool-down due to the incomplete Meissner state is a significant source of radio frequency losses in superconducting radio frequency cavities. Here, in this study, we clearly correlate the niobium microstructure in elliptical cavity geometry and flux expulsion behavior. In particular, a traditionally fabricated Nb cavity half-cell from an annealed poly-crystalline Nb sheet after an 800 °C heat treatment leads to a bi-modal microstructure that ties in with flux trapping and inefficient flux expulsion. This non-uniform microstructure is related to varying strain profiles along the cavity shape. A novel approach to prevent this non-uniform microstructure is presented by fabricating a 1.3 GHz single cell Nb cavity with a cold-worked sheet and subsequent heat treatment leading to better flux expulsion after 800 °C/3 h. Microstructural evolution by electron backscattered diffraction-orientation imaging microscopy on cavity cutouts, and flux pinning behavior by dc-magnetization on coupon samples confirms a reduction in flux pinning centers with increased heat treatment temperature. The heat treatment temperature-dependent mechanical properties and thermal conductivity are reported. The significant impact of cold work in this study demonstrates clear evidence for the importance of the microstructure required for high-performance superconducting cavities with reduced losses caused by magnetic flux trapping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗