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DOE OSTI2026

Nuclear shell structure governs short-range nucleon pairing

Atomic nuclei are intricate quantum systems in which nucleons (protons and neutrons) are held together by the strong nuclear force. At very short distances, nucleons can momentarily form high-momentum pairs—known as short-range-correlated pairs—that shape the high-momentum structure of nuclear matter. Studying how nucleons form short-range-correlated pairs provides a rare experimental window into the short-distance behaviour of the strong interaction. Here, in this study, we use the scattering of high-energy electrons from 40 Ca, 48 Ca and 54 Fe, chosen for their distinct shell structures, to probe the formation of short-range-correlated pairs. Unexpectedly, we find that short-range-correlated pairing depends far more on the specific quantum orbitals occupied by protons and neutrons than on the nuclear mass or neutron–proton imbalance. This dependence is much stronger than that predicted by theoretical models. Our results point to a need for new angular-momentum quantum selection rules governing short-range nucleon pairing and reveal a deep connection between long-range nuclear shell structure and short-range interactions.

Nguyen, D. [Thomas Jefferson National Accelerator ↗

DOE OSTI2026

Noncollinear spin order, field-induced transitions, and short-range correlations in Cu 4 ⁢SO 4 ⁢(OH) 6

We report a comprehensive study of spin-$\frac{1}{2}$ quantum magnet brochantite, Cu 4 ⁢SO 4 ⁢(OH) 6 , combining high-field thermodynamic measurements, polarized neutron diffraction, inelastic neutron scattering, and nuclear magnetic resonance spectroscopy. Using bulk magnetization and specific heat measurements we construct the magnetic 𝐻−𝑇 phase diagram for magnetic fields applied along main crystallographic directions up to 24.1 T. Polarized neutron diffraction reveals a noncollinear magnetic ground state confined to the 𝑎⁢𝑏 plane. A field-induced transition is observed for magnetic fields in the 𝑎⁢𝑏 plane whose critical field and character evolve continuously with field direction in the 𝑎⁢𝑏 plane. While the transition for 𝐻 ∥ 𝑏 might be a spin-flop-like transition, the one for 𝐻 ∥ 𝑎 resembles the short-range correlated state above 𝑇 N , suggesting a magnetic configuration related to the quasi-two-dimensional correlations in the 𝑏⁢𝑐 planes. The experimental results demonstrate that the ground-state and field-induced phases cannot be explained by a simple XXZ model with a single dominant exchange interaction and that weaker interchain and anisotropic interactions have to be taken into account. Our work establishes brochantite as a low-symmetry Cu-based quantum magnet with noncollinear order and complex field-induced behavior.

Prokhnenko, Oleksandr [Helmholtz-Zentrum Berlin (H↗

DOE OSTI2026

Visualizing the impact of quenched disorder on 2D electron Wigner solids

Electron Wigner solids (WSs) provide an ideal system for understanding the competing effects of electron–electron and electron–disorder interactions, a central unsolved problem in condensed matter physics. Progress in this topic has been limited by a lack of single-defect-resolved experimental measurements as well as accurate theoretical tools to enable realistic experiment/theory comparison. Here, in this study, we overcome these limitations by combining atomically resolved scanning tunnelling microscopy (STM) with neural-quantum-state quantum Monte Carlo (NQS-QMC) simulation of disordered 2D electron WSs to discover new disorder-induced physical regimes of correlated electron behaviour. STM was used to image the electron density (n e )-dependent evolution of electron WSs in gate-tunable bilayer MoSe 2 (BL-MoSe 2 ) devices with varying long-range (n LR ) and short-range (n SR ) disorder densities. These images were compared with NQS-QMC simulations using realistic disorder maps extracted from experiment, thus allowing the roles of different disorder types to be disentangled. We identify two distinct physical regimes for disordered electron WSs that depend on n SR . For n SR ≲ n e , the WS behaviour is dominated by long-range disorder and features extensive mixed solid–liquid phases, a new type of local re-entrant melting/crystallization and prominent Friedel oscillations. By contrast, when n SR ≫ n e , these features are suppressed and a more robust amorphous WS phase emerges that persists to higher n e , highlighting the importance of short-range disorder in this regime. Our work establishes a powerful framework for studying disordered quantum solids through a combined experimental–theoretical approach.

Ge, Zhehao [University of California, Berkeley, CA↗

DOE OSTI2026

Theory of ab initio downfolding with arbitrary-range electron-phonon coupling

Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and two-electron interactions, and the parametrization of a many-body Hamiltonian representing the active space of interest. The subsequent solution of such Hamiltonians can provide insights into the physics of strongly correlated materials. While phonons can substantially screen electron-electron interactions, electron-phonon coupling has been commonly ignored within ab initio downfolding, and when considered, this is done only for short-range coupling. Here we propose a theory of ab initio downfolding that accounts for short- and long-range electron-phonon coupling on equal footing. Our practical computational implementation is readily compatible with current downfolding approaches. We apply our approach to polar materials MgO and GeTe, and we reveal the importance of both short-range and long-range electron-phonon coupling in determining the magnitude of electron-electron interactions. Our results show that in the static limit, phonons reduce the on-site repulsion between electrons by 40% for MgO and by 79% for GeTe. Our framework also predicts that overall attractive nearest-neighbor interactions arise between electrons in GeTe, consistent with superconductivity in this material.

Tubman, Norm M↗

DOE OSTI2026

Disorder-induced spin-cluster magnetism in a doped kagome spin liquid candidate

The search for new quantum spin liquid materials relies on systems with strong frustration such as spins on an ideal kagome lattice. However, lattice imperfections can have substantial effects which are as yet not well understood. In recent work, the two-dimensional kagome system YCu 3 ⁢(OH) 6 ⁢[(Cl 𝑥 ⁢Br (1−𝑥) ) 3−𝑦 ⁢(OH) 𝑦 ] has emerged as a leading candidate hosting a Dirac spin liquid which appears to survive at least for 𝑥 < 0.4, associated with alternating-bond-hexagon (ABH) disorder. Here in magnetic samples with 𝑥 = 0.58, 𝑦 = 0.1 we report unusual in-plane ferromagnetic canting (FM) of the in-plane antiferromagnet (AFM), with an unusually wide regime of short-ranged order, and propose theoretical models to explain this behavior. First, we show that Kitaev-type exchanges naturally arise on the kagome lattice to second order in the known Dzyaloshinskii-Moriya exchanges, and that these interactions can produce the unusual in-plane FM canting from antichiral AFM. Second, we propose a phenomenological model of weakly FM-canted spin clusters to describe the short-ranged regime and analyze quantum fluctuations in an ABH toy model to show how ABH disorder can stabilize this regime. Here, the combination of experimental observation and theory suggests that kagome-Kitaev interactions and ABH disorder are necessary for describing the magnetic fluctuations in this family of materials, with potential implications for the proposed proximate spin liquid phase.

Seth, Arnab [Georgia Institute of Technology, Atla↗

DOE OSTI2026

Disordered hydrogen adsorption at the three-fold site of W(110)

Hydrogen often forms disordered phases on metals; however, deciphering the atomic-scale behavior requires experimental and modeling techniques that directly probe the short-range order between neighboring hydrogen adsorbates. Here, to address this challenge, we applied direct recoil spectroscopy (DRS) to investigate hydrogen adsorption on the W(110) surface. We show that the recoiled hydrogen flux measured during DRS is sensitive to the short range order of the adsorbed hydrogen. Ordered hydrogen neighbors are much more efficient at dechanneling incident ions along low-index surface channels, strongly suppressing the recoiled hydrogen flux along these directions. By modeling the DRS measurements with molecular dynamics for ordered and disordered hydrogen phases, we find that at a hydrogen surface coverage of approximately Θ = 0.6, the hydrogen adsorbates are bound to three-fold sites in a disordered phase at room temperature. This finding is consistent with transfer-matrix scaling model calculations that suggest the transition to an ordered hydrogen phase occurs at a greater surface coverage of Θ = 0.83.

08 HYDROGEN↗

DOE OSTI2026

Harnessing Chemical Short‐Range Disorder to Improve Lithium Retention in Epitaxial LLTO Solid‐Electrolyte Thin Films

Lithium lanthanum titanate Li 3x La 2/3-x TiO 3 (LLTO) is a promising perovskite-based solid-state electrolyte for next-generation lithium-ion batteries, but controlling crystallinity and Li stoichiometry in thin-film form is challenging because high growth temperatures are required to achieve good crystallinity while Li remains strongly volatile. Here, we systematically investigate the effect of substrate temperature on epitaxial LLTO thin films grown by pulsed laser deposition. We identify a narrow growth window (750–800°C) in which LLTO films grow as c-axis oriented with atomically flat surfaces. Lower growth temperatures (<750°C) stabilize laterally extended, chemically disordered stripe domains that coexist with ordered LLTO regions, whereas higher temperatures (≥825°C) suppress these defects but promote island morphologies and Al/Ti interdiffusion. While spectroscopy measurements show that Ti remains in the 4+ oxidation state and Li is globally deficient for all films, our depth-resolved time-of-flight secondary ion mass spectrometry studies reveal that the 700°C film retains the highest Li content across its thickness. These results clarify how growth temperature controls crystallinity, chemical short-range disorder, and Li retention, and highlight moderate growth temperatures (∼700°C) as a route to mitigate Li loss in epitaxial solid-electrolyte films.

chemical short-range disorder↗

DOE OSTI2026

Spatiotemporal Thermal Coupling in VO 2 Device Arrays

Correlated oxides such as VO 2 exhibit an electrically driven insulator–metal transition (IMT) that underlies their promise for neuromorphic and memory devices. Yet the IMT is not a uniform bulk process but a spatiotemporal phenomenon in which local heating nucleates filaments, contracts or dissolves them with the electric field, and couples to the environment. In this work, we directly image the VO 2 IMT dynamics by mid-wave infrared, thermography synchronized with electrical transport, resolving device temperature with micrometer spatial and microsecond temporal resolution. At the single-device level, we capture the full cycle of filament nucleation, contraction, and relaxation during current/voltage-driven resistive switching. At the array level, we show that heat propagates across etched gaps with an effective length scale of ∼131 µm, enabling cooperative behaviors among electrically isolated devices. Short-range distanced devices exhibit mutual filament attraction and sequential dissolution, while long-range distanced devices differentiate into distinct roles: drivers that initiate switching, cooperative responders that undergo assisted self-oscillations, and passive reporters that record the thermal field. Furthermore, these results reframe thermal crosstalk, long regarded as parasitic, as an intrinsic coupling channel and design principle for organizing collective switching behaviors, with direct implications for emergent circuit functionality in neuromorphic and unconventional computing architectures.

coupling↗

DOE OSTI2025

Grain boundary segregation and chemical ordering in CoCrFeMnNi multi-principal element alloy

Owing to their far-from-dilute compositions, multi-principal element alloys (MPEAs) can exhibit unique combinations of engineering properties. As nearly all MPEAs are polycrystalline aggregates, it is necessary to understand the interactions of various elemental species with grain boundaries (GBs). This is of particular importance in extreme environments, such as radiation and elevated temperatures, where such interactions have implications on the properties of MPEAs. Herein, we employ atomistic simulations to generate a series of [001] asymmetric tilt GBs in a model CoCrFeMnNi MPEA and quantify solute interactions and segregation to these boundaries. We employ the Warren-Cowley order parameters to investigate the interplay between GB segregation and chemical short-range order (SRO). At temperatures above 800 K, simulation results reveal the segregation of Cr and Mn to CoCrFeMnNi GBs and show weak dependence of boundary solute excess on GB geometry, at least for the boundaries explored in this work. At temperatures in the range of 673–800 K, formation of domains rich in Cr is observed at GBs in agreement with experimental observations. Quantitative analysis shows that solute excess of various alloying elements decreases rapidly with the increase in temperature in the range of 1000–1200 K. Furthermore, we show that GB regions exhibit SRO characteristics that are distinct from the bulk crystals, leading to spatial variations in SRO. In broad terms, our study highlights the need to account for GB interactions with alloying elements when designing advanced MPEAs with novel chemistries.

Wang, Yitao [Lehigh University, Bethlehem, PA (Uni↗

DOE OSTI2026

Complex magnetic ground state driving a large rotating magnetocaloric effect in Tb 3 Ni at low temperature

The rotating magnetocaloric effect (RMCE) offers a promising alternative to conventional magnetocaloric configurations by taking advantage of magnetic anisotropy to simplify device architecture and enhance refrigeration efficiency. In this study, the RMCE in a high-quality single crystal of Tb 3 Ni is investigated, a compound previously shown to exhibit significant magnetocaloric behavior along its easy axis of magnetization. By measuring the magnetization and corresponding entropy change along the three principal crystallographic axes using a discontinuous measurement protocol, we verify the anisotropic magnetic properties and derive the RMCE from rotations between hard ( a, b ) and easy ( c ) axes of magnetization. Our results show a maximum value for the rotating entropy change of 19.5 J kg −1 K −1 for µ 0 H = 7 T around 60 K, within the critical temperature window for industrial gas liquefaction applications. Neutron diffraction and magnetic Pair-Distribution Function (mPDF) analysis reveal that the origin of this large anisotropic response lies in a partially ordered incommensurate spin-density wave phase and persistent short-range ferromagnetic (FM) correlations. These complex magnetic states enable the release of a substantial amount of magnetic entropy when the field is applied along the easy c-axis, effectively driving the large RMCE. Comparison with other RMCE materials confirms Tb 3 Ni as one of the most promising candidates in this temperature regime, offering both a large magnetic entropy change and a wide operating window.

Gas liquefaction↗

DOE OSTI2026

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Structure-Dependent Lithium Metal Reactivity of Lithium Lanthanum Titanium Oxide Solid Electrolytes

Ongoing efforts to design stable, ionically conductive solid-state electrolytes (SSEs) for next-generation solid-state batteries make it clear that both long and short-range structural order strongly influence materials performance. However, clear structure-property relationships are generally lacking, making it difficult to develop design rules for improving the (electro) chemical stability of SSEs. Here, in this work, we synthesize epitaxial, single-crystal lithium lanthanum titanium oxide (LLTO) films and demonstrate that the kinetics of Ti 4+ reduction and lithium intercalation depend sensitively on the crystal orientation, with electrochemical stability increasing as LLTO (001) < (110) similar to (112) < (100). However, thermodynamic stability is ultimately unaffected-all orientations fully reduce after extended contact with Li metal. In contrast, amorphous LLTO films exhibit minimal, self-limiting reactivity that results in an interface that is stable to extended contact with Li metal. The results demonstrate the potential to engineer crystal lattice strain and long-range order to differentially tune the stability of the solid electrolyte toward reactive lithium metal and cathode materials, suggesting strategies for enabling the wider deployment of LLTO and other ionically conductive ceramic films in advanced energy storage technologies

Ketter, Benjamin [Argonne National Laboratory (ANL↗

DOE OSTI2026

Ion Transport and Crystal Rotation in Plastic Crystal Electrolytes Under Applied Electric Fields

Organic ionic plastic crystal electrolytes, containing a plastic crystal and lithium salt, offer a potential balance between mechanical and electrochemical properties for solid state lithium-ion battery electrolytes. These electrolytes contain multiple mobile ionic species (three or four), resulting in complex transport mechanisms which have not yet been established. Plastic crystals are defined by long-range positional order and short-range rotational disorder. It is therefore necessary to quantify changes in the local crystal structure of the electrolyte as current flows through it. Herein, we examine the electrochemical properties of pyrrolidinium-based plastic crystal electrolytes containing lithium salt and zwitterion additives, including measurements of current fraction and limiting current. We obtain species-specific insight into electrolyte transport using pulsed-field gradient nuclear magnetic resonance spectroscopy and find that, while the zwitterion additive increases ionic conductivity, it decreases lithium diffusivity with respect to other ionic components. With operando spatiotemporally resolved wide-angle X-ray scattering we observe location-specific crystal rotations due to the passage of ionic current. In conclusion, we posit that reducing energy dissipation due to rotation is essential for using plastic crystal electrolytes in practical applications.

Yap, Kyra M. K. [University of California, Berkele↗

DOE OSTI2026

Amorphous ZrCl 4 -Based Superionic Conductor as a Cost-Effective Solid Electrolyte for Batteries

Developing highly conductive and cost-effective solid electrolytes is essential for the commercialization of all-solid-state batteries (ASSBs). Zr-based halide electrolytes hold great promise due to their low estimated cost and high oxidation stability. However, the ionic conductivities of most of them are not high enough to enable moderate- and high-rate cycling of ASSBs. Here, fast ion transport is achieved in a group of cost-effective ZrCl 4 -based electrolytes via a design strategy to create highly disordered amorphous structures. Amorphous Li 0.8 ZrCl 4 (SO 4 ) 0.4 , with a low estimated cost of $21 kg –1 , achieves an ionic conductivity of 1.86 mS cm –1 at 25 °C. It also shows a high oxidation limit of 4.5 V vs Li/Li + and good compatibility with high-voltage cathodes, as demonstrated by the stable cycling of ASSBs (73.7% capacity retention after 1000 cycles at 1 C). Synchrotron X-ray diffraction, pair distribution function analysis, and electrochemical impedance spectroscopy reveal that the outstanding conductivity of these amorphous electrolytes is closely related to their short-range and medium-range ordering, revealing new insights for designing high-performance, cost-effective solid electrolytes.

Zhang, Guangxing [Georgia Institute of Technology,↗

DOE OSTI2026

Competition between charge-density-wave and superconducting orders on eight-leg square Hubbard cylinders

The issue of whether d-wave superconductivity (SC) occurs in the square-lattice Hubbard model with U of order of the bandwidth has been one of the most debated issues to emerge from the study of high temperature SC. Here, we report variational results on eight-leg cylinders with next-nearest-neighbor hopping in the range $-0.5t\le t^{\prime} \le 0.25t$ with U = 8t and 12t and doped hole concentrations δ = 1/12 and 1/8. For $t^{\prime} \le 0$, the ground-state appears to be a charge-density wave (CDW) of one sort or another with SC correlations that are extremely short-ranged. In contrast, in some cases, the local magnetic order has a correlation length greater than half the cylinder width - suggestive that magnetic order might also arise in the 2D limit. For $t^{\prime} \le 0$, our results depend more strongly on boundary conditions (periodic vs antiperiodic), making it still harder to correctly guess whether SC or CDW correlations dominate in the 2D limit. These results were obtained employing matrix-product states with bond dimensions large enough that energy differences as small as 10 −3 t per site can be resolved.

materials science↗

DOE OSTI2026

Intricacies of frustrated magnetism in the Kondo metal YbAgGe

The combination of localized magnetic moments, their frustration and interaction with itinerant electrons is a key challenge of condensed matter physics. Frustrated magnetic interactions promote degenerate ground states with enhanced fluctuations, a topic that is predominantly studied in magnetic insulators. The coupling between itinerant and localized electrons in metals add complexity to the problem, and is presently formulated only for extreme cases in which the itinerant electrons mediate exchange between localized spins (RKKY interaction) or suppress the formation of magnetic moments (Kondo screening). Here, we report an in-depth experimental study of the distorted Kagome metal YbAgGe, unravelling the open questions of how frustration, localized magnetism and itinerant electrons are intertwined in frustrated Kondo metals. We find that coupled itinerant and localized electrons give rise to dynamic magnetic correlations below T* ≈ 20 K. At lower temperature, frustrated magnetic interactions establish anisotropic magnetic short-range correlations that culminate into antiferromagnetic long-range order below T N = 0.68 K with a significantly reduced modulated magnetic moment. We show that local moment Hamiltonians can yield limited understanding of the microscopic behaviour in frustrated metals, and prompt the extension of more sophisticated model Hamiltonians incorporating itinerant effects.

Mazzone, Daniel G. [PSI Center for Neutron and Muo↗

DOE OSTI2026

Electrochemical carbon deposition from CO 2 in molten carbonates: substrate-dependent growth

Electrochemical carbon deposition from molten carbonate salts using inert electrodes and no additional catalyst is systematically examined. At sufficiently cathodic potentials, carbon formation occurs within 30 min and transitions from substrate-dependent nucleation to carbon-on-carbon growth. Although deposits formed on either mild-steel or graphite cathodes exhibit comparable thicknesses and salt contents, their macrostructures differ, reflecting differences in early-stage growth rates and surface chemistry. Characterization by ICP-OES, Raman spectroscopy, SEM/EDS, synchrotron powder X-ray diffraction, and C K-edge X-ray absorption near edge structure reveals that the as-deposited carbon is predominantly disordered sp 2 -bonded material. However, post-treatment reveals latent turbostratic ordering in select samples, indicating that short-range order is established during deposition but is obscured by an entrained electrolyte and kinetically formed amorphous phases. No anode-derived contamination is detected, and carbon grown on graphite cathodes shows minimal metallic impurities. These results clarify the role of cathode surface chemistry and provide pathways for controlling electrode-derived impurity incorporation and carbon structure in catalyst-free molten carbonate systems.

36 MATERIALS SCIENCE↗

DOE OSTI2026

High-throughput small-angle X-ray scattering reveals effective structure factor transitions linked to high-concentration antibody viscosity

High-concentration monoclonal antibody (mAb) formulations are often constrained by elevated viscosity, largely driven by protein–protein interactions, which complicates manufacturing and limits subcutaneous delivery. Early viscosity risk assessment is essential during discovery, yet traditional measurements require large sample volumes, and lack high-throughput capability. Here, we develop a high-throughput small-angle X-ray scattering (SAXS) protocol to detect mAb self-association at dilute concentrations, enabling early predictive insights into high-concentration viscosity. Synchrotron SAXS measurements were conducted for 21 mAbs formulated in a histidine buffer at pH 6.0. An initial subset of 10 mAbs analyzed across 1–150 mg/mL revealed that effective structure factor transitions in the low-q region, indicative of interparticle interactions, consistently emerged below 25 mg/mL. Subsequently, 11 additional mAbs were analyzed at 1–25 mg/mL using automated liquid handling and flow cells to enable high-throughput screening. High-viscosity mAbs exhibited detectable low-q upturns at concentrations ≤10 mg/mL, whereas low-viscosity mAbs showed downturns. A classification criterion based on effective structure factor transitions accurately classified all high- and low-viscosity mAbs at 150 mg/mL, offering a scalable, sample-efficient alternative to conventional methods. These results extend recent findings on the concentration-dependent sensitivity of SAXS to short-range attractions, demonstrating that they can emerge at lower concentrations than previously reported. This study presents the most comprehensive and diverse SAXS dataset for mAbs reported to date within a single formulation, providing a valuable resource for developing and validating coarse-grained models that can more accurately capture intermolecular interactions governing high-concentration solution behavior, thereby enabling rational antibody engineering and improved developability.

36 MATERIALS SCIENCE↗