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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials

Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Enhanced Interfacial Bonding of Graft Copolymers

To understand how thermoplastic welding strength can be tuned through chemical modifications and macromolecular topology, we combined coarse-grained molecular dynamics (MD) simulations with experimental validation. Our simulations examined the diffusion dynamics of both linear and graft polymers across representative interfaces, revealing that diffusion-controlled interdigitation follows a power law, with the exponent decreasing from 0.34 to 0.11 as grafting density increases from 7.5 to 196% (with side chains grafted to both sides of a monomer unit). The addition of side chains enhances welding efficiency, as dense bottlebrush polymers with high grafting density reach maximum rupture strength faster than linear polymers. However, their saturated rupture strength is lower. This observation is subsequently corroborated by experimental lap-shear tests comparing linear polyethylene with octene grafted polyethylene elastomers. Our MD simulations show that unlike linear polymers, where backbone entanglements dominate, the grafted side chains introduce mechanisms in addition to entanglement dilution. The rapid interdigitation of side chains creates a dense mesh of entropic van der Waals contacts, which can also enhance the film welding. Furthermore, our MD simulations reveal a brittle rupture behavior in linear and comb-like (mildly grafted) polymers, while bottlebrush (densely grafted) polymers display elastomeric behavior with a pronounced stress plateau prior to fracture. Our simulations deconvolute the influence of polymer topology on deformation behavior. The rate of polymer deformation becomes lower than the applied strain rate prior to rupture, and the onset of this deviation is progressively delayed from linear to bottlebrush polymers. This trend highlights the critical role of molecular architecture in governing the mechanical response. In conclusion, these results provide deeper insight into the underlying welding mechanisms of topological polymers and present a potential approach for mitigating the interface anisotropy that is inherent in advanced manufacturing techniques such as fused filament fabrication.

graft copolymers↗

DOE OSTI2025

On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization

Stilbenes are a class of organic compounds with broad-ranging pharmaceutical and agricultural applications, which are typically isolated and purified through recrystallization. We are motivated by reducing experimental waste and optimizing yield via developing predictive simulations for processing-dependent crystal morphologies. Using resveratrol as a model stilbene system, we have developed an approach for simulating crystallization with molecular resolution using on-lattice kinetic Monte Carlo. In this work, we highlight modifications to the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) software package, which were essential to this application. Key enhancements include the incorporation of non-orthogonal cell shapes and monomer anisotropy approximations using bound hard spheres. This new SPPARKS application has been applied to resveratrol with attachment energy libraries obtained from density functional theory, resulting in excellent agreement with experimental morphology prediction.

crystallization↗

DOE OSTI2022

Evaluating Contributions of Pitch-Carbon Coating to Improved Stability of Si Anodes Through Voltage-Resolved Multi-Phase Characterization

Silicon nanoparticles have emerged as a promising alternative to graphite to improve the energy density of next-generation lithium-ion battery anodes. Nano-sized Si domains facilitate rapid ion transport and minimize particle-scale mechanical degradation, but also exhibit increased (electro)chemical reactivity with Li-ion electrolyte components due to their high surface area. We have previously demonstrated that surface modification of Si nanoparticles with pitch-carbon is an effective strategy to reduce these parasitic reactions. In the present work, we holistically evaluate the mechanistic contribution of pitch-carbon coating to the observed stability improvement over uncoated Si. We utilize coupled in situ and ex situ methods to probe changes to solid-surface, volatile headspace, and gas-phase chemistry occurring during initial cycling. Measurements taken at targeted potentials associated with electrolyte species reduction enables the decoupling of specific reaction pathways tied to interfacial stability. Further, we demonstrate the non-trivial role of gas reconsumption in dictating the nature of the passivating surface layer evolved on both uncoated and pitch-coated Si. This multi-phase analysis offers insights into the mechanism of effective surface passivation, which may be applied to inform future Si material development.

ENERGY STORAGE↗

DOE OSTI2025

HFIR High Power HEU Neutronics Analyses

Department of Energy National Nuclear Security Administration Office of Material Management and Minimization’s mission includes the conversion of civilian research reactors from highly enriched uranium (HEU) to low-enriched uranium (LEU) fuel. Analyses have shown that the Oak Ridge National Laboratory High Flux Isotope Reactor (HFIR) will need to operate at 95 MW for the LEU silicide dispersion fuel designs to match key performance metrics obtained with HEU fuel at 85 MW. To prove safe operation of HFIR after installation of plant modifications to increase power, a high power HEU test cycle was proposed. Neutronics model updates and reactor physics analyses are performed to support the development of safety design reports for the high power (HP) HEU test cycle. Reactor physics metrics evaluated herein include fuel depletion, actinide production, cycle length, fission rate density distributions, axial power peaking factors, and reactor kinetic parameters. These reactor physics analyses support the development of future LEU safety design reports by providing key input for future HP HEU HFIR thermal hydraulics and reactor transient safety analyses.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1978

Lunar Bouguer gravity anomalies - Imbrian age craters

The Bouguer gravity of mass anomalies associated with four Imbrian age craters, analyzed in the present paper, are found to differ considerably from the values of the mass anomalies associated with some young lunar craters. Of the Imbrian age craters, only Piccolomini exhibits a negative gravity anomaly (i.e., a low density region) which is characteristic of the young craters studied. The Bouguer gravity anomalies are zero for each of the remaining Imbrian age craters. Since, Piccolomini is younger, or at least less modified, than the other Imbrian age craters, it is suggested that the processes responsible for the post-impact modification of the Imbrian age craters may also be responsible for removing the negative mass anomalies initially associated with these features.

Dvorak, J.↗

NASA NTRS1980

Rectenna session: Micro aspects

Two micro aspects of rectenna design are discussed: evaluation of the degradation in net rectenna RF to DC conversion efficiency due to power density variations across the rectenna (power combining analysis) and design of Yagi-Uda receiving elements to reduce rectenna cost by decreasing the number of conversion circuits (directional receiving elements). The first of these involves resolving a fundamental question of efficiency potential with a rectenna, while the second involves a design modification with a large potential cost saving.

Gutmann, R. J.↗

NASA NTRS1989

Crater densities and crater ages of different terrain types on Ganymede

Alternative models of heliocentric and planetocentric crater-forming bombardments of Ganymede and Callisto are presently tested in view of the crater density and size frequency distribution measurements of several distinct Ganymede terrains. The results obtained are interpreted to indicate that the spatial distributions of most classes of craters on Ganymede, as well as the younger craters of Callisto, are more consistent with heliocentric than planetocentric bombardment. The sequence and type of surface modification on Ganymede were then inferred, with absolute ages being dependent on the assumption of heliocentric bombardment.

Murchie, Scott L.↗

NASA NTRS1992

Extinction and scattering in the Orion Nebula - Comparison of optical and VLA 21 centimeter studies

We have compared VLA 21 cm continuum maps of M42 with extinction-corrected H-beta images and found that much of M42 has an excess of H-beta surface brightness. This is interpreted as reflection by particles lying close to the principal ionization front. Comparison of column densities of H I near M42 and extinction (C(H-beta)) indicates an excellent area-by-area correlation, establishing that most of the extinction in M42 arises in the neutral lid that lies on the near side of the nebula. A more quantitative comparison of (C(H-beta)) and N(H I), the column density, is consistent with this conclusion and indicates a dust scattering cross section per hydrogen atom that is similar to the value for the general interstellar medium. The usual model for extinction in the Trapezium region is that it occurs very near the stars and produces an anomalous reddening curve through modification of the nature or size distribution of the particles. These new results question the basic assumptions and conclusions of that model.

O'Dell, C. R.↗

NASA NTRS1979

Thermal performance modification of composite materials

This paper reports on an investigation of the concept of modifying the thermal performance of filled polymers through a minor compositional change (presently by coating the filler). The fire-safety of construction materials and the instability of solid rockets are used as examples. A theory is developed which shows that vast improvements are possible by controlling thermal conductivity. Experiments are described that show the weight loss and smoke density in the NBS smoke-density chamber of fiberglass-reinforced epoxy panels, and the instability trends of an AP-HTPB propellant fired in an L-Star rocket motor. The feasibility of tailoring thermal behavior to suit each particular need is demonstrated.

Ramohalli, K.↗

NASA NTRS2009

Multiscale Computer Simulation of Tensile and Compressive Strain in Polymer- Coated Silica Aerogels

While the low thermal conductivities of silica aerogels have made them of interest to the aerospace community as lightweight thermal insulation, the application of conformal polymer coatings to these gels increases their strength significantly, making them potentially useful as structural materials as well. In this work we perform multiscale computer simulations to investigate the tensile and compressive strain behavior of silica and polymer-coated silica aerogels. Aerogels are made up of clusters of interconnected particles of amorphous silica of less than bulk density. We simulate gel nanostructure using a Diffusion Limited Cluster Aggregation (DLCA) procedure, which produces aggregates that exhibit fractal dimensions similar to those observed in real aerogels. We have previously found that model gels obtained via DLCA exhibited stress-strain curves characteristic of the experimentally observed brittle failure. However, the strain energetics near the expected point of failure were not consistent with such failure. This shortcoming may be due to the fact that the DLCA process produces model gels that are lacking in closed-loop substructures, compared with real gels. Our model gels therefore contain an excess of dangling strands, which tend to unravel under tensile strain, producing non-brittle failure. To address this problem, we have incorporated a modification to the DLCA algorithm that specifically produces closed loops in the model gels. We obtain the strain energetics of interparticle connections via atomistic molecular statics, and abstract the collective energy of the atomic bonds into a Morse potential scaled to describe gel particle interactions. Polymer coatings are similarly described. We apply repeated small uniaxial strains to DLCA clusters, and allow relaxation of the center eighty percent of the cluster between strains. The simulations produce energetics and stress-strain curves for looped and nonlooped clusters, for a variety of densities and interaction parameters.

Good, Brian↗

DOE OSTI2024

Carbon-sequestration gradient insulation composites

The massive use of carbon-sequestration building materials promises a potential global carbon sink in decarbonizing the building industry. Renewable biogenic materials from abundant agriculture waste for building practice have been around over thousands of years. However, in addition to their flammability and moisture problems, addressing their low thermal and structural performance is also becoming indispensable and urgent when it comes to environmentally sustainable and energy-efficient buildings. Here, we report a nature-inspired biogenic gradient insulation composite with an optimized silica concentration of 30 wt %, a density of 0.246 g/cm 3 , and a porosity of 86%. The gradient hybrid composite exhibits a thermal conductivity of 28.2 mW m -1 K -1 , which is the lowest achieved under optimal preparation conditions. Here, it also shows a flexural modulus of 590 MPa for the aerogel-rich layer without surface modification, and it demonstrates superior fire retardancy and superhydrophobicity after surface treatment.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Pedestal origin and extrapolation of high-density small edge-localised-modes peak parallel energy fluence in ITER and SPARC

Experimental analysis and simulations with the BOUT++ code show that small edge-localised modes (ELMs) in reactor-relevant high-density regimes originate in a region close to the separatrix and only marginally perturb the pedestal structure. The measured divertor peak parallel energy fluence (ε ∥,peak ) for a database of small ELM scenarios in DIII-D and ASDEX Upgrade can be reproduced, within 40 % accuracy on average, if an ad hoc modification of the Eich peak parallel ELM energy fluence model is applied to account for the small ELM pedestal birth location. This allows for first-order extrapolation of small-ELM divertor ε ∥,peak to ITER and SPARC, resulting in values that satisfy the nominal melting threshold of tungsten monoblocks of 12 MJ m −2 . The findings reported in this study, both via modelling and direct measurements, constitute a step forward in assessing small ELMs in high edge-collisionality scenarios as a viable plasma regime for the operation of next-generation fusion machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Electronic Structure of Above-Room-Temperature van der Waals Ferromagnet Fe 3 GaTe 2

Fe 3 GaTe 2 , a recently discovered van der Waals ferromagnet, demonstrates intrinsic ferromagnetism above room temperature, necessitating a comprehensive investigation of the microscopic origins of its high Curie temperature ($T$ C ). In this study, we reveal the electronic structure of Fe 3 GaTe 2 in its ferromagnetic ground state using angle-resolved photoemission spectroscopy and density functional theory calculations. Our results establish a consistent correspondence between the measured band structure and theoretical calculations, underscoring the significant contributions of the Heisenberg exchange interaction ($J$ ex ) and magnetic anisotropy energy to the development of the high-$T$ C ferromagnetic ordering in Fe 3 GaTe 2 . Intriguingly, we observe substantial modifications to these crucial driving factors through doping, which we attribute to alterations in multiple spin-splitting bands near the Fermi level. In conclusion, these findings provide valuable insights into the underlying electronic structure and its correlation with the emergence of high-$T$ C ferromagnetic ordering in Fe 3 GaTe 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2024

Circuit quantum electrodynamics detection of induced two-fold anisotropic pairing in a hybrid superconductor–ferromagnet bilayer

Abstract Hybrid systems represent one of the frontiers in the study of unconventional superconductivity and are a promising platform to realize topological superconducting states. These materials are challenging to probe using many conventional measurement techniques because of their mesoscopic dimensions, and therefore require new experimental probes so that they can be successfully characterized. Here, we demonstrate a probe that enables us to measure the superfluid density of micrometre-size superconductors using microwave techniques drawn from circuit quantum electrodynamics. We apply this technique to a superconductor–ferromagnet bilayer and find that the proximity-induced superfluid density is two-fold anisotropic within the plane of the sample. It also exhibits power-law temperature scaling that is indicative of a nodal superconducting state. These experimental results are consistent with the theoretically predicted signatures of induced triplet pairing with a nodal p -wave order parameter. Moreover, we observe modifications to the microwave response at frequencies near the ferromagnetic resonance, suggesting a coupling between the spin dynamics and induced superconducting order in the ferromagnetic layer. Our experimental technique can be employed more widely, for example to study fragile unconventional superconductivity in low-dimensional materials such as van der Waals heterostructures.

Bøttcher, C. G. L. (ORCID:0000000194898461)↗

DOE OSTI2021

Testing $f(R)$ gravity with scale dependent cosmic void velocity profiles

Here, we study the impact of cosmological scale modifications to general relativity on the dynamics of halos within voids by comparing N-body simulations incorporating Hu-Sawicki f(R) gravity, with |f R0 | = 10 -6 and 10 -5 , to those of Λ CDM. By examining the radial velocity statistics within voids classified based on their size and density-profile, as “rising” (R-type) or “shell” (S-type), we find that halo motions in small R-type voids, with effective radius <15 Mpc/h, reveal distinctive differences between f(R) and Λ CDM cosmologies. To understand this observed effect, we study the linear and nonlinear fifth forces, and develop an iterative algorithm to accurately solve the nonlinear fifth force equation. We use this to characterize the Chameleon screening mechanism in voids and contrast the behavior with that observed in gravitationally collapsed objects. The force analysis underscores how smaller R-type voids exhibit the highest ratios of fifth force to Newtonian force, which source distinguishable differences in the velocity profiles and thereby provide rich environments in which to constrain gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1983

Optical measurements of a large-scale laboratory Beam Plasma Discharge (BPD)

Optical emission measurements provided information on the spatial distribution of energetic (primary and suprathermal) electrons producing the emissions; power dissipation during beam transit of the system; and modifications of the primary beam velocity distribution. The measurements were carried out for BPD's produced in a very large vacuum chamber using a 391.4 nm scanning photometer and total light (red sensitive) TV systems. Results for conditions Eb 500 to 2000 V, injection pitch angle 0 to 75 deg, and neutral density are presented. The typical power loss in ionization in transit of the 20 m pathlength during BPD is from 3 to 10% of the input power, an order of magnitude greater than attributable to collisional ionization alone. Differences between rocket observations and the laboratory results are noted.

Bernstein, W.↗

DOE OSTI2024

Continuous Flow Photoelectrochemical Reactor with Gas Permeable Photocathode: Enhanced Photocurrent and Partial Current Density for CO 2 Reduction

Photoelectrochemical (PEC) CO 2 reduction using a photocathode is an attractive method for making valuable chemical products due to its simplicity and lower overpotential requirements. However, previous PEC processes have often been diffusion-limited leading to low production rates of the CO 2 reduction reaction, due to inefficient gas diffusion through the liquid electrolyte to the catalyst surface, particularly at high current densities. In this study, a gas-permeable photocathode in a continuous flow PEC reactor is incorporated, which facilitates the direct supply of CO 2 gas to the photocathode-electrolyte interface, unlike dark reaction-based flow reactors. This concept is demonstrated using Ag-TiO 2 on carbon paper, illuminated through a quartz window and flowing liquid electrolyte. CO 2 supply is managed via pressure and flow control on the non-illuminated side of the carbon paper. The photocurrent density is significantly influenced by the flow rates and pressure of CO 2 gas, and the electrolyte flow rates. Compared to the traditional H-cell, the continuous PEC flow reactor achieves ≈10-fold increase in CO faradaic efficiency, 30-fold increase in production rate and 16-fold increase in stability without catalyst modifications. This work provides essential insights into the design and application of continuous gas-liquid flow PEC reactor systems, highlighting their potential for other PEC reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗