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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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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An Overview of Neutron Irradiated SiC Layer Behavior using Micro-and Nano-Characterization Techniques

The complexity of fission product distribution and composition within the SiC layer of tristructural isotropic (TRISO) coated particles, irradiation effects on the SiC structure as well as the variable nature of metallic fission product release, has led to the exploration of multiple micro- and nano-characterization techniques. The fine scale of the fission product precipitates necessitates unique learnings and application of electron microscopic techniques with irradiated fuel during the Advanced Gas Reactor (AGR)-1 experiment analysis. A summarized discussion on the specific advanced techniques with associated method development for TRISO coated particles is provided followed by the down selected techniques currently considered to provide the highest impact. Techniques considered are electron probe micro-analyzer (EPMA), scanning transmission electron microscopy (STEM), and Precession electron diffraction (PED). SiC grain boundary characteristics are evaluated due to the mobility of specific fission products through grain boundaries. PED was performed for understanding the role of grain boundary character on fission product transport. One set of comparative analyses between AGR-1 and AGR-2 particles leads to a finding that the AGR-1, high-Ag-retention particle, had statistically more coincidence site lattice (CSL)-related grain boundaries (but fewer low-angle grain boundaries), compared to the AGR-2 particle. This implies that CSL-related grain boundaries may have a direct influence on Ag retention. However, precipitates were found on a relatively small fraction of CSL-related grain boundaries in both particles. In another set of comparison between AGR-1 and AGR-2 particles that were subjected to safety testing, there is significant differences in average SiC grain boundary distributions, but the fission product distributions on these grain boundaries are very similar.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Role of surface diffusion in formation of unique reactivity for graphite oxidation: Time-resolved measurements in a pulsed diffusion reactor

Quantification of oxidation kinetics is essential to develop graphitic materials for diverse applications: from refractories found in gas-cooled nuclear reactors to catalysts needed for chemical manufacturing. In this work, using well-defined highly oriented pyrolytic graphite, low-pressure isotopic transient experiments combined with controlled annealing periods, we resolve the role of surface diffusion and quantify oxidation kinetics with nanomole-precision. We observe an unexpected increase in reactivity following annealing which is explained by the role of surface diffusion increasing the probability for trapping mobile oxygen at more reactive edge sites. Here, the locus of adsorption and spillover to the basal plane is distinct from the trapping location creating a more active oxygen species. Isotopic products reflect the population dynamics of oxygen added at the edge and surface diffusion that relocates basal plane oxygen to more reactive edge sites. Since this process proceeds in parallel with direct oxidation reactions, it is not likely to be observed using steady-state or conventional ‘bulk’ characterization techniques. Our unique time-resolved non-equilibrium measurement in a well-defined transport regime, enables observation of three distinct behaviors: short-term deactivation due to the balance of rates in oxygen supply/product formation, reactivity increases due to surface diffusion and longer-term reactivity increase with oxygen accumulation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

An engineering perspective on evaluating mechanisms governing ductility in pure molybdenum

The United States lacks a stable domestic supply of 99 mTc, a critical medical imaging isotope generated from 99 Mo. Accelerator-based production using 100 Mo targets (aMo) introduces mechanical concerns due to the ductile-to-brittle transition temperature inherent to refractory metals like Mo. This study evaluates the tensile behavior of aMo targets from 25 to 1000 °C, compared to powder-metallurgy-processed natural Mo (PMo) and cast-and-rolled Mo (RMo), both as-received and after 5 ppm O 2 exposure in flowing He. RMo showed superior ductility (7.3% at 25 °C, 48% at 1000 °C) and strength, attributed to its fine, elongated grains and high geometrically necessary dislocation density. PMo exhibited variable ductility (up to 33%), while aMo remained brittle, with a maximum elongation of 10.4% at 600 °C. EBSD analysis revealed weak texture in PMo and aMo, but high defect density in aMo limited dislocation mobility. This work links processing, microstructure, and deformation mechanisms to guide fabrication of ductile refractory targets.

Hyer, Holden C. [Oak Ridge National Laboratory (OR↗
DOE OSTI2025

Electrolytic gold plating, stripping, and ion transport dynamics through a solid-state iodide perovskite

The pronounced electrochemical reactivity between halide perovskites and metal electrodes can introduce mobile extrinsic metal ions which can cause device instability or enable novel functionalities. Here we systematically investigate the kinetics of gold cation (Au + ) migration in indium tin oxide (ITO)/methylammonium lead triiodide (MAPbI 3 )/Au model devices under long-term potentiostatic biasing. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) analyses reveal that Au + ions, electrochemically generated at the Au anode, traverse the perovskite layer with diffusion coefficients on the order of 10 −11 to 10 −10 cm 2 s −1 and are subsequently reduced at the cathode as Au 0 clusters, resembling metal plating behavior in electrolytic cells and solid-state batteries during charging. Furthermore, reversing the applied bias strips the plated Au 0 , revealing reversibility suitable for bipolar resistive switching devices and providing direct evidence of the electrochemical and ionic nature of Au transport within the perovskite matrix. Quantitatively determining diffusion coefficients and ion concentrations provides foundational inputs for future drift-diffusion modelling opportunities and allows us to relate our findings to implications on long term operation of devices like photovoltaic modules. These results clearly demonstrate the solid-state electrochemical nature of perovskite devices, highlight methods to be more quantitative about ion transport properties, provide and emphasize the importance of disentangling electro-, photo-, photoelectrochemical processes for understanding device performance and unlocking new functionalities.

14 SOLAR ENERGY↗
DOE OSTI2024

Development of Lightweight Structural Materials with Improved Properties for Fission Batteries

The notion of a “fission battery” conveys a vision focused on realizing very simple “plug-and-play” nuclear systems that can be integrated into a variety of applications requiring affordable, reliable energy in the form of electricity and/or heat and function without operations and maintenance staff. Fission batteries require lightweight structural materials to increase their mobility, and the lightweight materials must demonstrate structural resilience under various conditions. The objective of this work is to develop lightweight structural material featuring a good combination of mechanical properties using advanced modeling and simulation together with an advanced additive manufacturing technique such as laser powder bed fusion. The preliminary results show that different lattice structures and types can be successfully meshed using nTopology software, and the lattice structure data can be successfully transformed to Multiphysics Object-Oriented Simulation Environment (MOOSE) input. Finite Element Analysis (FEA) displays that, at macro/engineering scale simulation, the weight saving design has an obvious effect on tensile behavior such as effective elastic modulus and yield stress. The novel approaches of this work are (1) development of optimized lattice structures for improved mechanical properties using advanced simulation and modeling techniques; and (2) model predictions of the mechanical properties (e.g., strength and stress distribution) of macroscopic materials in order to preliminarily select a lattice structure for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reactive particle-tracking solutions to a benchmark problem on heavy metal cycling in lake sediments

Geochemical systems are known to exhibit highly variable spatiotemporal behavior. This may be observed both in non-smooth concentration curves in space for a single sampling time and also in variability between samples taken from the same location at different times. However, most models that are designed to simulate these systems provide only single-solution smooth curves and fail to capture the noise and variability seen in the data. We apply a recently developed reactive particle-tracking method to a system that displays highly complex geochemical behavior. When the method is made to most closely resemble a corresponding Eulerian method, in its unperturbed form, we see near-exact match between solutions of the two models. More importantly, we consider two approaches for perturbing the model and find that the spatially-perturbed condition is able to capture a greater degree of the variability present in the data. This method of perturbation is a task to which particle methods are uniquely suited and Eulerian models are not well-suited. Additionally, because of the nature of the algorithm, noisy spatial gradients can be highly resolved by a large number of mobile particles, and this incurs negligible computational cost, as compared to expensive chemistry calculations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

p -Azaquinodimethane: A Versatile Quinoidal Moiety for Functional Materials Discovery

The past 50 years of discovery in organic electronics have been driven in large part by the donor–acceptor design principle, wherein electron-rich and electron-poor units are assembled in conjugation with each other to produce small band gap materials. While the utility of this design strategy is undoubtable, it has been largely exhausted as a frontier of new avenues to produce and tune novel functional materials to meet the needs of the ever-increasing world of organic electronics applications. Its sister strategy of joining quinoidal and aromatic groups in conjugation has, by comparison, received much less attention, to a great extent due to the categorically poor stability of quinoidal conjugated motifs. In 2017 though, the p-azaquinodimethane (AQM) motif was first unveiled, which showed a remarkable level of stability despite being a close structural analogue to p-quinodimethane, a notably reactive compound. In contrast, dialkoxy AQM small molecules and polymers are stable even under harsh conditions and could thus be incorporated into conjugated polymers. When polymerized with aromatic subunits, these AQM-based polymers show notably reduced band gaps that follow reversed structure–property trends to some of their donor–acceptor polymer counterparts and yield organic field-effect transistor (OFET) hole mobilities above 5 cm 2 V –1 s –1 . Additionally, in an ongoing study, these AQM-based compounds are also showing promise as singlet fission (SF) active materials due to their mild diradicaloid character. An expanded world of AQMs was accessed through their ditriflate derivatives, which were first used to produce ionic AQMs (iAQMs) sporting two directly attached cationic groups that significantly affect the AQM motif’s electronics, producing strongly electron-withdrawing quinoidal building blocks. Conjugated polyelectrolytes (CPEs) created with these iAQM building blocks exhibit optical band gaps stretching into the near-infrared I (NIR-I) region and showed exemplary behavior as photothermal therapy agents. In contrast to these stable AQM examples, the synthetic exploration of AQMs also produced examples of more typical diradicaloid reactivity but in forms that were controllable and produced intriguing and high-value products. With certain substitution patterns, AQMs were found to dimerize to form highly substituted [2.2]paracyclophanes in distinctly more appreciable yields than typical cyclophane formation reactions. Certain AQM ditriflates, when crystallized, undergo light-induced topochemical polymerization to form ultrahigh molecular weight (>10 6 Da) polymers that showed excellent performances as dielectric energy storage materials. These same AQM ditriflates could be used to produce the strongly electron-donating redox-active pentacyclic structure: pyrazino[2,3-b:5,6-b']diindolizine (PDIz). Importantly, the PDIz motif allowed for the synthesis of exceedingly small band gap (0.7 eV) polymers with absorbances reaching all the way into the NIR-II region that were also found to produce strong photothermal effects. Both as stable quinoidal building blocks and through their controllable diradicaloid reactivity, AQMs have already proven to be versatile and effective as functional organic electronics materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mechanisms of Plutonium Redox Reactions in Nitric Acid Solutions

Plutonium (Pu) exhibits a complex redox behavior in acidic solutions due to its ability to adapt a wide range of oxidation states typically from +3 to +6 and the tendency for dynamic interconversion between the oxidation states that depends upon electrochemical potential, acid concentration and coordination environments. In particular, the accurate redox speciation of Pu in nitric acid solutions and mapping the interconversion between the various oxidation states mechanistically is challenging due to overlapping chemical and electrochemical reactions leading to significant experimental uncertainties. The last several decades have seen the extensive use of spectroscopic methods to identify and characterize Pu solution species in the various oxidation states. However, dynamic redox mobility of Pu has led to discrepancies among the relevant spectral databases for Pu in nitric acid solutions. This work utilizes a combination of voltammetry and controlled-potential in-situ vis–NIR spectroelectrochemistry to overcome these challenges, and map the interconversion between Pu species in +3, +4, and +6 oxidation states. This allowed elucidation of the mechanisms of the involved redox reactions and an in-depth understanding of the relative stability of the Pu oxidation states through mapping of the Pu redox processes as a function of redox potentials and nitric acid concentrations. The NIR-spectroelectrochemistry studies used to spectroscopically map the redox speciation of Pu as a function of oxidation potentials with varying HNO3 concentrations allows a new perspective into the plutonium redox transformations.

Chatterjee, Sayandev↗
DOE OSTI2023

Melting, reentrant ordering and peak effect for Wigner crystals with quenched and thermal disorder

Abstract We consider simulations of Wigner crystals in solid state systems interacting with random quenched disorder in the presence of thermal fluctuations. When quenched disorder is absent, there is a well defined melting temperature determined by the proliferation of topological defects, while for zero temperature, there is a critical quenched disorder strength above which topological defects proliferate. When both thermal and quenched disorder are present, these effects compete, and the thermal fluctuations can reduce the effectiveness of the quenched disorder, leading to a reentrant ordered phase in agreement with the predictions of Nelson (1983 Phys. Rev. B 27 2902–14). There are two competing theories for the low temperature behavior, and our simulations show that both capture aspects of the actual response. The critical disorder strength separating ordered from disordered states remains finite as the temperature goes to zero, as predicted by Cha and Fertig (1995 Phys. Rev. Lett. 74 4867–70), instead of dropping to zero as predicted by Nelson. At the same time, the critical disorder strength decreases with decreasing temperature, as predicted by Nelson, instead of remaining constant, as predicted by Cha and Fertig. The onset of the reentrant phase can be deduced based on changes in the transport response, where the reentrant ordering appears as an increase in the mobility or the occurrence of a depinning transition. We also find that when the system is in the ordered state and thermally melts, there is an increase in the effective damping or pinning. This produces a drop in the electron mobility that is similar to the peak effect phenomenon found in superconducting vortices, where thermal effects soften the lattice or break down its elasticity, allowing the particles to better adjust their positions to take full advantage of the quenched disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Diffusion of acceptor dopants in monoclinic 𝛽−Ga 2⁢ O 3

𝛽−Ga 2 ⁢O 3 is a promising material for next-generation power electronics because of its ultrawide band gap and high critical breakdown voltage. However, realizing its full potential requires precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in 𝛽−Ga 2 ⁢O 3 . We consider two key diffusion mechanisms: (i) interstitial diffusion under nonequilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the 𝑏 and 𝑐 axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{i}$ and Mg$^{2+}_{i}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the 𝑏 and 𝑐 axes, respectively. In contrast, Au$^{+}_{i}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{i}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{i}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{i}$ and Fe$^{2+}_{i}$ display the highest barriers, suggesting improved dopant retention under thermal stress. In conclusion, our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Defects↗
DOE OSTI2020

Impact of UV-light and pH on the Fate of Tc, I, and U in Wetlands at Savannah River Site - 20230

The Savannah River Site (SRS) is one of the major nuclear facilities owned by the U.S Department of Energy. During the Cold War, these facilities produced large amounts of radioactive and hazardous waste. On site, three unlined seepage basins in the F-Area received approximately 1.8 billion gallons of low-level waste containing nitric acid, radionuclides, and dissolved metals due to plutonium and tritium production operations. The acidic nature of the waste created a source of relatively mobile radionuclides below the basins. Radionuclides previously disposed of within the F-Area, including uranium isotopes (U), technetium-99 (Tc-99), and iodine-129 (I-129), are moving with groundwater towards Four Mile Branch Wetland, where they are subsequently upwelling and interacting with natural organic matter (NOM). Many environmental factors including redox conditions, porewater composition, pH, light, and temperature affect the degradation of organic matter as well as interactions with Tc-99, U, and I-129. In particular, the high concentrations of nitrate from the acidic waste may increase the formation of reactive oxygen species (ROS) that impact both degradation of NOM and behavior of contaminants. In the presence of sunlight, I-129, Tc-99, and U speciation and complexation behavior may be affected by ROS and NOM degradation products in addition to the factors generally considered in subsurface systems in the absence of light. This research aims to determine whether the interactions between radionuclides, NOM, and nitrate affect the fate of I-129, Tc-99, and U and which processes are controlling their behavior. Experiments were conducted at variable pH in the presence of NaNO{sub 3} in order to determine the impact of light and pH on NOM degradation and to evaluate the impact on the fate of contaminants of concern. Soil samples high in NOM collected from two sites in the Southeastern United States (Savannah River Site and the Everglades) were studied. Batch experiments were conducted with NOM and the following aqueous contaminants, U, I-129, Tc-99 with exposure to ultraviolet (UV) light in an environmental chamber. This study was conducted in a sterile environment in order to exclude the potential for microbial degradation of organic matter. Results indicated photodegradation of NOM and significant interaction of radionuclides with NOM. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

NanoMechanics: Elasticity and Friction in Nano‐Objects

A large scientific and technological effort is underway to investigate the properties of two‐dimensional (2D) materials to become building blocks in integrated nano‐electronic and photonic circuits, composites, coatings, energy harvesting nano‐ systems, nano‐sensors, and nano‐electro‐mechanical systems (NEMS).While several experiments and calculations have revealed exciting novel phenomena in these nanostructures, many scientific and technological questions remain open. In particular, understanding and controlling the structure and mechanical properties of 2D materials at the interface with a solid surface is of key importance to enable the aforementioned nanotechnologies, as well as to fulfill the potential of strain engineering to tailor their properties. The vision of this DoE research program was to investigate novel mechanical properties and phenomena in 1D and 2D materials with the overarching goal of defining a new basic understanding of mechanical behavior in nano and quantum systems. The group of the PI has developed in the last years several studies on the mechanical properties of Carbon nanotubes and oxide nanobelts, more recently the PI has focused her attention on the properties of two‐dimensional materials, such as graphene and MoS 2 , which are a few‐atomic‐layer thick films and hold a great potential for technological and energy applications. The most studied 2D material is graphene, existing as a single layer of graphite or a few‐layer thick epitaxial graphene film. Graphene possesses a large in‐plane Young’s modulus as well as high intrinsic carrier mobility, and high in‐plane thermal conductivity. Besides graphene, also 2D films of graphene oxide (GO), hexagonal Boron Nitride (h‐BN), and transition metal dichalcogenides such as MoS 2 exhibit unique and excellent properties and hold great promise for nanotechnology applications. This research program was aimed at developing a new basic understanding of the mechanical properties of 1D and 2D materials at the interface with solid substrates, with a focus on the role of defects, materials structure, and substrate interaction. Ultimately, we aimed at developing the basic knowledge and experimental tools for manipulating 1D and 2D materials’ structure, stacking, substrate interaction, defects, and number of layers to realize an entirely new class of ultra‐hard, ultra‐thin, and ultra‐light active materials with ad‐ hoc mechanical properties for a variety of applications.

2D Materials↗
DOE OSTI2024

Development of Lightweight Structural Materials with Improved Properties for Fission Batteries

The notion of a “fission battery” conveys a vision focused on realizing very simple “plug-and-play” nuclear systems that can be integrated into a variety of applications requiring affordable, reliable energy in the form of electricity and/or heat and function without operations and maintenance staff. Fission batteries require lightweight structural materials to increase their mobility, and the lightweight materials must demonstrate structural resilience under various conditions. The objective of this work is to develop lattice structured lightweight structural material featuring a good combination of mechanical properties using advanced modeling and simulation together with an advanced additive manufacturing technique such as laser powder bed fusion. The preliminary results show that different lattice structures and types can be successfully meshed using nTopology software, and the lattice structure data can be successfully transformed to Multiphysics Object-Oriented Simulation (MOOSE) Environment input. Finite Element Analysis (FEA) displays that, at macro/engineering scale simulation, the weight saving design has an obvious effect on tensile behavior such as effective elastic modulus and yield stress. The novel approaches of this work are (1) development of lattice structures for improved mechanical properties using advanced simulation and modeling techniques; and (2) model predictions of the mechanical properties (e.g., strength and stress distribution) of macroscopic materials in order to preliminarily select a lattice structure for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

COMPUTER-AIDED LATTICE DESIGN AND ADVANCED MODELING FOR THE DEVELOPMENT OF LIGHTWEIGHT STRUCTURAL MATERIALS

The notion of a “fission battery” conveys a vision focused on realizing very simple “plug-and-play” nuclear systems that can be integrated into a variety of applications requiring affordable, reliable energy in the form of electricity and/or heat and function without operations and maintenance staff. Fission batteries require lightweight structural materials to increase their mobility, and the lightweight materials must demonstrate structural resilience under various conditions. The objective of this work is to develop lattice structured lightweight structural material featuring a good combination of mechanical properties using advanced modeling and simulation together with an advanced additive manufacturing technique such as laser powder bed fusion. The preliminary results show that different lattice structures and types can be successfully meshed using nTopology software, and the lattice structure data can be successfully transformed to Multiphysics Object-Oriented Simulation (MOOSE) Environment input. Finite Element Analysis (FEA) displays that, at macro/engineering scale simulation, the weight saving design has an obvious effect on tensile behavior such as effective elastic modulus and yield stress. The novel approaches of this work are (1) development of lattice structures for improved mechanical properties using advanced simulation and modeling techniques; and (2) model predictions of the mechanical properties (e.g., strength and stress distribution) of macroscopic materials in order to preliminarily select a lattice structure for additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Protonic solid-state electrochemical synapse for physical neural networks

Physical neural networks made of analog resistive switching processors are promising platforms for analog computing. State-of-the-art resistive switches rely on either conductive filament formation or phase change. These processes suffer from poor reproducibility or high energy consumption, respectively. Herein, we demonstrate the behavior of an alternative synapse design that relies on a deterministic charge-controlled mechanism, modulated electrochemically in solid-state. The device operates by shuffling the smallest cation, the proton, in a three-terminal configuration. It has a channel of active material, WO 3 . A solid proton reservoir layer, PdH x , also serves as the gate terminal. A proton conducting solid electrolyte separates the channel and the reservoir. By protonation/deprotonation, we modulate the electronic conductivity of the channel over seven orders of magnitude, obtaining a continuum of resistance states. Proton intercalation increases the electronic conductivity of WO 3 by increasing both the carrier density and mobility. This switching mechanism offers low energy dissipation, good reversibility, and high symmetry in programming.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Antielectrophoretic Response-Driven Bending–Tilting Deformation of Cationic Polyelectrolyte Brushes Drives Nonlinear Electroosmotic Transport in Brush-Grafted Nanochannels

In this paper, we use all-atom molecular dynamics (MD) simulations to describe a non-linearly enhanced electroosmotic (EOS) flow, where, in a nanochannel grafted with cationic PMETAC ([Poly(2-(Methacryloyloxy)Ethyl) Trimethylammonium Chloride]) brushes, a two-fold increase in the electric field strength leads to a several-fold (more than two-fold) increase in the EOS flow strength and volume flow rate. The electric field enforces the PMETAC brushes to undergo a bending-tilting driven deformation with a significant portion of the brush layer becoming parallel to the grafting surface. In response, a substantial fraction of the counterions leave the brush layer (hence become more mobile), but instead of going into the bulk, accumulate at the brush-bulk interface, i.e., stay in proximity of the brush segments aligned parallel to the grafting surface. This creates an interesting situation, where the counterions are not completely within the brush layer, yet they fully screen the brush charges. Such “freer” conditions enable the counterions to achieve very high velocity, thereby ensuring that the water solvating the counterions themselves move very fast triggering the significantly augmented EOS transport. Probing deeper we can identify that the bending-tilting driven brush deformation, enforcing the brushes to align parallel to the substrate, results from the anti-electrophoretic behavior of the brushes, where despite being positively charged, the brushes move against the electric field direction. Such an anti-electrophoretic behavior of the PE brushes, which has not been reported before, can be associated with the very fast velocities of the negatively charged counterions and the electrostatic and hydrodynamic coupling of the counterions with the positive functional groups of the brushes. Here, we anticipate that the findings of this paper will shed light on strategies for nanochannel flow, the anti-electrophoretic response of charged polymer chains, and the significance of capturing the detailed chemical architecture of polyelectrolytes in nanoscale science and engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of oxygen on the tensile properties and fracture behavior of the Ta-10 W refractory alloy at quasi-static and impact strain rates

This study investigates effects of pre-charged oxygen at levels up to ∼1750 ppm on the tensile properties of the refractory alloy Ta-10 W. Tests were conducted at temperatures to 1100 °C and strain rates from quasi-static (∼10−3 s−1) to impact (∼103 s−1). At all temperatures, ductility decreased with increasing oxygen concentration and could be visually identified as a ductile-to-brittle transition (DBT). Additionally, for a given oxygen concentration, ductility was lower at impact strain rate than at quasi-static. The DBT was accompanied by a change from ductile transgranular to more brittle modes, intergranular and transgranular cleavage. The oxygen concentrations associated with the DBT depend on test temperature and strain rate. However, the transitions themselves are not sharp and cannot be defined as occurring at a specific oxygen concentration. At impact strain rates, ductility is relatively insensitive to test temperatures in the range 300–1100 °C with similar embrittling effects of oxygen; however, oxygen has a more severe embrittling effect at room temperature. This behavior is reversed at quasi-static strain rates where the embrittling effect of oxygen is more severe at elevated temperatures than at room temperature. It appears this difference is related to the kinetics of oxygen diffusion to grain boundaries and crack tips. Specimens that were not pre-charged with oxygen but tensile tested in various partial pressures of oxygen underwent dynamic embrittlement during the test, with the degree of embrittlement increasing as the partial pressure of oxygen in the environment increased. Consistent with such a mechanism, ductility increased with increasing strain rate for a given oxygen partial pressure, which would be the reverse if only intrinsic dislocation mobilities were controlling.

Miller, Roger [ORNL] (ORCID:0000000172155851)↗
DOE OSTI2024

Nano Scale Poly(vinylidene chloride-co-acrylonitrile) Protection for Reversible and Stable Mg Anode Interface

This study investigates the efficacy of a polymer coating, PVdC-co-AN, in enhancing the stability and reversibility of the electrochemical Mg anode interface. Coated electrodes, immersed in a 0.25 M Mg(TFSI) 2 −0.50 M MgCl 2 /dimethoxyethane (DME) electrolyte, exhibit notable improvements. Cyclic voltammetry demonstrates consistent behavior with the coated electrode, while the uncoated electrode changes dramatically. During extended open circuit potential conditions, the coated electrode maintains much higher coulombic efficiency (93%) compared to the uncoated electrode (62%). Galvanostatic cycling test over 200 cycles further show the benefits of the PVdC-co-AN coating, decreasing the overpotential of Mg plating and improving long-term stability. The coated electrodes also demonstrate improved rate capability at higher current densities. Surface analysis reveals differences in the formation of byproducts between the coated and uncoated electrodes, indicating a more stable and uniform interface in the former. Nuclear magnetic resonance (NMR) spectroscopy suggests that the polymer influences ion mobility through tuning the solvation environments which results in better kinetics and fewer byproducts. In summary, the study affirms that the PVdC-co-AN coating significantly improves the stability and performance of Mg electrochemistry, offering a promising advancement for practical battery applications.

25 ENERGY STORAGE↗