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DOE OSTI2022

From an antiferromagnetic insulator to a strongly correlated metal in square-lattice MCl 2 (pyrazine) 2 coordination solids

Electronic synergy between metal ions and organic linkers is a key to engineering molecule-based materials with a high electrical conductivity and, ultimately, metallicity. To enhance conductivity in metal-organic solids, chemists aim to bring the electrochemical potentials of the constituent metal ions and bridging organic ligands closer in a quest to obtain metal- d and ligand- π admixed frontier bands. Herein, we demonstrate the critical role of the metal ion in tuning the electronic ground state of such materials. While VCl 2 (pyrazine) 2 is an electrical insulator, TiCl 2 (pyrazine) 2 displays the highest room-temperature electronic conductivity (5.3 S cm –1 ) for any metal-organic solid involving octahedrally coordinated metal ions. Notably, TiCl 2 (pyrazine) 2 exhibits Pauli paramagnetism consistent with the specific heat, supporting the existence of a Fermi liquid state (i.e., a correlated metal). This result widens perspectives for designing molecule-based systems with strong metal-ligand covalency and electronic correlations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Investigating the Effects of Bars on Star Formation and Nuclear Activity of Galaxies Using DESI Survey Data

We present a statistical analysis of the connections between galactic bars, star formation, and active galactic nucleus (AGN) activity using 33,201 disk galaxies (0.01 < z < 0.05) from Dark Energy Spectroscopic Instrument Data Release 1 (DESI DR1) cross-matched with Galaxy Zoo DESI. Based on morphological classifications, we identify 3508 strongly barred and 8335 weakly barred systems. We find that barred galaxies exhibit a clear bimodal distribution in color–mass space: weak bars are preferentially found in bluer, lower-mass disks, whereas strong bars are more common in massive, redder systems. Strongly barred galaxies are on average more massive and metal rich than unbarred systems. In addition, strong bars enhance central star formation rates (SFRs) in low-mass galaxies but reduce specific SFRs in massive systems, reflecting a dual role where bars initially trigger central star formation but eventually promote quenching by accelerating gas consumption. In terms of nuclear activity, barred galaxies display a higher incidence of AGN activity. The presence of a bar is also associated with an increased fraction of powerful AGN, with the highest proportions found in strongly barred systems. However, the correlations between AGN activity and detailed bar structural parameters are weak, suggesting that the link between bars and nuclear activity is indirect and regulated by multiple factors. Overall, our results support a scenario in which bars facilitate angular momentum transport and gas inflow, thereby driving central star formation and fueling supermassive black hole accretion while operating alongside other processes that shape galaxy evolution.

Liu, Jianfei [Chinese Academy of Sciences (CAS), B↗

DOE OSTI2022

Correlation consistent effective core potentials for late 3 d transition metals adapted for plane wave calculations

We construct a new modification of correlation consistent effective core potentials (ccECPs) for late 3d elements Cr–Zn with Ne-core that are adapted for efficiency and low energy cut-offs in plane wave calculations. The decrease in accuracy is rather minor, so that the constructions are in the same overall accuracy class as the original ccECPs. The resulting new constructions work with energy cut-offs at or below ≈400 Ry and, thus, make calculations of large systems with transition metals feasible for plane wave codes. We also provide the basic benchmarks for atomic spectra and molecular tests of this modified option that we denote as ccECP-soft.

Chemistry↗

DOE OSTI2025

Unveiling the Reactivity of Fluoropolymers with Sodium Metal: Mechanistic Insights and Battery Implications

Poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) has broad applications across various metal-ion battery systems, such as a binder for electrodes, a supporting matrix for electrolytes, and a separator material. Due to its excellent mechanical properties, PVDF-HFP has become an excellent candidate for fabricating gel and solid-state electrolytes in sodium-based batteries. However, in this study, we noticed notable side reactions occurring at the interface of PVDF-HFP membranes and Na metal. These reactions not only alter chemical compositions but also further affect the surface morphology and adhesive properties of membranes. Similar phenomena are observed in other polyfluoroalkyl-based membranes (PVDF and PTFE). Therefore, we systematically studied the reaction mechanisms between the Na metal and these polymers. The influence of different functional groups (−F, −CF 3 , −H) and their arrangement on the reaction extent has also been discussed. Finally, we concluded with the key factors driving these side reactions and provided new perspectives for designing polymers tailored for sodium-based batteries.

Interfacial side reactions↗

DOE OSTI2023

Metal-ligand interactions in a redox active ligand system. Electrochemistry and spectroscopy of [M(dipyvd) 2 ] n+ (M=Zn, Ni, n =0, 1, 2)

Reaction of nickel and zinc triflates with the tridentate leucoverdazyl 1-isopropyl-3,5-di (2'-pyridyl)-6-oxo-2H-tetrazine (dipyvdH) and triethylamine resulted in the neutral coordination compounds M(dipyvd) 2 (M = Ni,Zn). In acetonitrile, both compounds undergo two one electron oxidation processes, Zn (dipyvd) 2 at -0.28 V and -0.12 V and Ni(dipyvd) 2 at -0.32 V and -0.15 V vs ferrocene/ferricenium. Oxidations are ligand based resulting in an intermediate mixed valence species and a cationic bis(verdazyl) compound respectively. Oxidation of the ligand changes a localized, antiaromatic, non-planar 8π electron anion to a planar, delocalized 7π electron radical. The change in ligand structure results in an increase in the octahedral ligand field splitting from 10,500 cm –1 to ~13,000 cm –1 , suggesting an increase in the pi acceptor character of the ligand. In the mixed valence species, spectroscopic data suggests minimal interaction between ligands mediated by the metal center; i.e., these are class I-II systems in the Robin-Day classification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The Back Door to the Surface Hydrated Electron

We use a Mg + metal to extend the size regime of water clusters to extrapolate to the bulk limit of the Vertical Detachment Energy (VDE) of the solvated electron to >3,200, a value between one to over two orders of magnitude for clusters previously measured experimentally or computed theoretically. We relate the VDE to the energy difference between the Mg + (H 2 O) $n$ and Mg 2+ (H 2 O) $n$ systems and the metal’s second ionization potential. The extrapolated bulk VDEs of the localized surface electron, which moves away from the metal as n increases, are 1.89 ± 0.01 eV for semiempirical ($n$ ~ 3,200; PM6-D 3 H 4 ) and 1.73 ± 0.03 eV ($n$ ~ 150; HF), 1.83 ± 0.02 eV ($n$ ~ 150; MP2) for ab-initio, in excellent agreement with the 1.6 – 1.8 eV range of experimental results. In conclusion, the VDEs converge from above (larger values) to the bulk limit, in a manner qualitatively different than previous studies and experiments, a fact justifying the “back door” approach to the solvated electron.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Two-dimensional heavy fermions in the van der Waals metal CeSiI

Heavy-fermion metals are prototype systems for observing emergent quantum phases driven by electronic interactions. A long-standing aspiration is the dimensional reduction of these materials to exert control over their quantum phases, which remains a significant challenge because traditional intermetallic heavy-fermion compounds have three-dimensional atomic and electronic structures. Here we report comprehensive thermodynamic and spectroscopic evidence of an antiferromagnetically ordered heavy-fermion ground state in CeSiI, an intermetallic comprising two-dimensional (2D) metallic sheets held together by weak interlayer van der Waals (vdW) interactions. Owing to its vdW nature, CeSiI has a quasi-2D electronic structure, and we can control its physical dimension through exfoliation. The emergence of coherent hybridization of f and conduction electrons at low temperature is supported by the temperature evolution of angle-resolved photoemission and scanning tunnelling spectra near the Fermi level and by heat capacity measurements. Electrical transport measurements on few-layer fakes reveal heavy-fermion behaviour and magnetic order down to the ultra-thin regime. Importantly, our work establishes CeSiI and related materials as a unique platform for studying dimensionally confined heavy fermions in bulk crystals and employing 2D device fabrication techniques and vdW heterostructures to manipulate the interplay between Kondo screening, magnetic order and proximity effects.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Concept Design and Analysis of the Magnet System of the Sustained High Power Density Tokamak Facility

A recent National Academy study recommended a next-step sustained high power density (SHPD) facility for the United States that can be a bridge to a compact fusion pilot plant. A design has been initiated to investigate a possible SHPD non-deuterium-tritium device that builds upon recent low aspect ratio tokamak studies. Here, a 1.2-m device with a 2.4 aspect ratio has been chosen to evaluate physics performance goals within a double-null plasma machine arrangement centered on three component features: high current density toroidal field (TF) and central ohmic heating/poloidal field (PF) coils, liquid metal divertor/first wall systems, and the integration of a limited set of outboard dual-coolant lead lithium test blankets that can be maintained within a vertical maintenance approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

The Impact of Catalyst Layer Composition and Structure on Performance and Durability of PEMWE Anodes

A study of various compositions of anodes for proton exchange membrane water electrolysis aimed at reducing precious metal content and system costs without compromising performance and durability is presented. A key challenge in current water electrolysis technologies is the reliance on high iridium loadings to ensure sufficient catalytic activity, electronic conductivity, and durability for the oxygen evolution reaction. To address this, catalyst layers based on the stable but kinetically limited rutile phase of iridium oxide are combined with platinum nanoparticles and carbon-based additives to improve structural properties and ink processability. By systematically varying the volume ratios of carbon to precious metals and ionomer to solids, compositional trends have been identified, and significant performance improvements have been achieved. Structural and elemental analysis confirms improved dispersion of platinum and iridium can be achieved, as well as electronic conductivity improvements within the catalyst layer. Polarization curve analysis has shown the ability of added Pt and C to significantly increase catalytic activity. These results highlight the potential positive impact of Pt and C on anode structure, composition, and cell performance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Model ages of three uranium metal CRMs and implications for radiochronometry data interpretation

In this study, we report 230 Th/ 234 U and 231 Pa/ 235 U model ages in three uranium metal certified reference materials with distinct production histories and isotopic compositions ranging from depleted to highly enriched (CRMs 112-A, 115, and 116-A). Here, our results provide the first model age values for these materials using multiple radiochronometers, which can be used as reference values for quality control of radiochronometry measurements performed during nuclear forensic investigations. Furthermore, we evaluate the model ages in the context of available production records for the materials, which provides insight into the processes that may impact radiochronometry systems during uranium metal production.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

H α Dots: Direct-method Metal Abundances of Low-luminosity Star-forming Systems

Utilizing low-luminosity star-forming systems discovered in the Hα Dots survey, we present spectroscopic observations undertaken using the Kitt Peak National Observatory 4 m telescope for 26 sources. With determinations of robust, “direct”-method metal abundances, we examine the properties of these dwarf systems, exploring their utility in characterizing starburst galaxies at low luminosities and stellar masses. We find that the Hα Dots survey provides an effective new avenue for identifying star-forming galaxies in these regimes. In addition, we examine abundance characteristics and metallicity scaling relations with these sources, highlighting a flattening of both the luminosity–metallicity (L–Z) and stellar mass–metallicity (M * –Z) relation slopes in these regimes as compared with those utilizing samples covering wider respective dynamic ranges. These local, accessible analogs to the kinds of star-forming dwarfs common at high redshift will help shed light on the building blocks that assembled into the massive galaxies common today.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Application of SCALE to Molten Salt Fueled Reactor Physics in Support of Severe Accident Analyses

As part of a US Nuclear Regulatory Commission–sponsored project to assess the modeling and simulation capabilities for accident progression, source term, and consequence analysis for advanced reactor technologies with SCALE and MELCOR, SCALE was used for the modeling and simulation of a molten salt-fueled reactor (MSR). SCALE capabilities for the modeling of MSR physics were demonstrated based on the Molten Salt Reactor Experiment (MSRE). Of primary interest were the determination of the system’s nuclide inventory, as well as the inventories in the various regions of the loop, considering that the fuel is continuously pumped through the system. This report contains discussions on the following: 1. Determination of the system-average fuel salt inventory considering fission gas removal in the off-gas system and noble metal removal through plating out at the heat exchanger using recent enhancements in SCALE’s depletion sequence TRITON, 2. Assessment of the nuclide spatial distribution throughout the loop using SCALE’s depletion solver ORIGEN, 3. Calculation of the core’s power profile, flux profile, temperature reactivity coefficients, and xenon reactivity using full-core calculations with SCALE’s Monte Carlo code KENO-VI. The results obtained with SCALE were post-processed to provide the MELCOR team with the core inventory and decay heat of the system, as well as the inventory and decay heat of individual regions in the loop, a zone-wise power profile, temperature feedback coefficients, and the xenon worth.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Ultrafast Production of NiCO and Ni Following 197 nm Photodissociation of Nickel Tetracarbonyl

Herein, we report on the ultrafast photodissociation of nickel tetracarbonyl—a prototypical metal–ligand model system—at 197 nm. Using mid-infrared transient absorption spectroscopy to probe the bound C≡O stretching modes, we find evidence for the picosecond time scale production of highly vibronically excited nickel dicarbonyl and nickel monocarbonyl, in marked contrast with a prior investigation at 193 nm. Further spectral evolution with a 50 ps time constant suggests an additional dissociation step; the absence of any corresponding growth in signal strongly indicates the production of bare Ni, a heretofore unreported product from single-photon excitation of nickel tetracarbonyl. Thus, by probing the deep UV-induced photodynamics of a prototypical metal carbonyl, this Letter adds time-resolved spectroscopic signatures of these dynamics to the sparse literature at high excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Understanding the Mechanism of High Capacitance in Nickel Hexaaminobenzene-Based Conductive Metal-Organic Frameworks in Aqueous Electrolytes

Recently, intrinsically conductive metal-organic frameworks (MOFs) have demonstrated promising performance in fast-charging energy storage applications and may outperform some current electrode materials (e.g., porous carbons) for supercapacitors in terms of both gravimetric and volumetric capacitance. In this report, we examine the mechanism of high capacitance in a nickel hexaaminobenzene-based MOF (NiHAB). Using a combination of in situ Raman and X-Ray absorption spectroscopies, as well as detailed electrochemical studies in a series of aqueous electrolytes, we demonstrate in this work that the charge storage mechanism is in fact a pH-dependent surface pseudocapacitance, and, unlike typical inorganic systems, where transition metals change oxidation state during charge/discharge cycles, NiHAB redox activity is ligand-centered.

25 ENERGY STORAGE↗

DOE OSTI2023

A Sustainability-Based Expert System for Additive Manufacturing and CNC Machining

The objective of this research study is to develop a set of expert systems that can aid metal manufacturing facilities in selecting binder jetting, direct metal laser sintering, or CNC machining based on viable products, processes, system parameters, and inherent sustainability aspects. For the purposes of this study, cost-effectiveness, energy, and auxiliary material usage efficiency were considered the key indicators of manufacturing process sustainability. The expert systems were developed using the knowledge automation software Exsys Corvid ® V6.1.3. The programs were verified by analyzing and comparing the sustainability impacts of binder jetting and CNC machining during the fabrication of a stainless steel 316L component. According to the results of this study, binder jetting is deemed to be characterized by more favorable indicators of sustainability in comparison to CNC machining, considering the fabrication of components feasible for each technology.

36 MATERIALS SCIENCE↗

DOE OSTI2024

High-throughput quantification of quasistatic, dynamic and spall strength of materials across 10 orders of strain rates

Abstract The response of metals and their microstructures under extreme dynamic conditions can be markedly different from that under quasistatic conditions. Traditionally, high strain rates and shock stresses are achieved using cumbersome and expensive methods such as the Kolsky bar or large spall experiments. These methods are low throughput and do not facilitate high-fidelity microstructure–property linkages. In this work, we combine two powerful small-scale testing methods, custom nanoindentation, and laser-driven microflyer (LDMF) shock, to measure the dynamic and spall strength of metals. The nanoindentation system is configured to test samples from quasistatic to dynamic strain-rate regimes. The LDMF shock system can test samples through impact loading, triggering spall failure. The model material used for testing is magnesium alloys, which are lightweight, possess high-specific strengths, and have historically been challenging to design and strengthen due to their mechanical anisotropy. We adopt two distinct microstructures, solutionized (no precipitates) and peak-aged (with precipitates) to demonstrate interesting upticks in strain-rate sensitivity and evolution of dynamic strength. At high shock-loading rates, we unravel an interesting paradigm where the spall strength vs. strain rate of these materials converges, but the failure mechanisms are markedly different. Peak aging, considered to be a standard method to strengthen metallic alloys, causes catastrophic failure, faring much worse than solutionized alloys. Our high-throughput testing framework not only quantifies strength but also teases out unexplored failure mechanisms at extreme strain rates, providing valuable insights for the rapid design and improvement of materials for extreme environments.

Eswarappa Prameela, Suhas (ORCID:0000000334530184)↗

DOE OSTI2021

The TESS-Keck Survey. II. An Ultra-short-period Rocky Planet and Its Siblings Transiting the Galactic Thick-disk Star TOI-561

We report the discovery of TOI-561, a multiplanet system in the galactic thick disk that contains a rocky, ultra-short-period planet. This bright (V = 10.2) star hosts three small transiting planets identified in photometry from the NASA TESS mission: TOI-561 b (TOI-561.02, P = 0.44 days, R {sub p} = 1.45 ± 0.11 R {sub ⊕}), c (TOI-561.01, P = 10.8 days, R {sub p} = 2.90 ± 0.13 R {sub ⊕}), and d (TOI-561.03, P = 16.3 days, R {sub p} = 2.32 ± 0.16 R {sub ⊕}). The star is chemically ([Fe/H] = −0.41 ± 0.05, [α/Fe] = +0.23 ± 0.05) and kinematically consistent with the galactic thick-disk population, making TOI-561 one of the oldest (10 ± 3 Gyr) and most metal-poor planetary systems discovered yet. We dynamically confirm planets b and c with radial velocities from the W. M. Keck Observatory High Resolution Echelle Spectrometer. Planet b has a mass and density of 3.2 ± 0.8 M {sub ⊕} and 5.5{sub −1.6}{sup +2.0} g cm{sup −3}, consistent with a rocky composition. Its lower-than-average density is consistent with an iron-poor composition, although an Earth-like iron-to-silicates ratio is not ruled out. Planet c is 7.0 ± 2.3 M {sub ⊕} and 1.6 ± 0.6 g cm{sup −3}, consistent with an interior rocky core overlaid with a low-mass volatile envelope. Several attributes of the photometry for planet d (which we did not detect dynamically) complicate the analysis, but we vet the planet with high-contrast imaging, ground-based photometric follow-up, and radial velocities. TOI-561 b is the first rocky world around a galactic thick-disk star confirmed with radial velocities and one of the best rocky planets for thermal emission studies.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Application of Ionic Liquids for the Recycling and Recovery of Technologically Critical and Valuable Metals

Population growth has led to an increased demand for raw minerals and energy resources; however, their supply cannot easily be provided in the same proportions. Modern technologies contain materials that are becoming more finely intermixed because of the broadening palette of elements used, and this outcome creates certain limitations for recycling. The recovery and separation of individual elements, critical materials and valuable metals from complex systems requires complex energy-consuming solutions with many hazardous chemicals used. Significant pressure is brought to bear on the improvement of separation and recycling approaches by the need to balance sustainability, efficiency, and environmental impacts. Due to the increase in environmental consciousness in chemical research and industry, the challenge for a sustainable environment calls for clean procedures that avoid the use of harmful organic solvents. Ionic liquids, also known as molten salts and future solvents, are endowed with unique features that have already had a promising impact on cutting-edge science and technologies. This review aims to address the current challenges associated with the energy-efficient design, recovery, recycling, and separation of valuable metals employing ionic liquids.

36 MATERIALS SCIENCE↗