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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Inversion of dislocation-impurity interactions in α -Fe under magnetic state changes

Here, in this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2 $\langle111\rangle$ screw dislocations in α -Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Diagonal isometric form for tensor network states in two dimensions

Isometric tensor network states (isoTNS) generalize the isometric form of the one-dimensional matrix product states to tensor networks in two and higher dimensions. Here, we introduce an alternative isometric form for isoTNS by incorporating auxiliary tensors to represent the orthogonality hypersurface. We implement the time evolving block decimation algorithm on this new isometric form and benchmark the method by computing ground states and the real time evolution of the transverse field Ising model in two dimensions on large square lattices of up to 1250 sites. Our results demonstrate that isoTNS can efficiently capture the entanglement structure of two-dimensional area law states. The short-time dynamics is also accurately reproduced even at the critical point. Our isoTNS formulation further allows for a natural extension to different lattice geometries, such as the honeycomb or kagome lattice.

2-dimensional systems↗
DOE OSTI2025

Semiclassical Wormholes toward Typical Entangled States

What do the typical entangled states of two black holes look like? Do they contain semiclassical interiors? We approach these questions constructively, providing ensembles of states that densely explore the black hole Hilbert space. The states contain very long Einstein-Rosen caterpillars : semiclassical wormholes with large numbers of matter inhomogeneities. Distinguishing these ensembles from the typical entangled states of the black holes is hard. We quantify this by deriving the correspondence between a microscopic notion of quantum randomness and the geometric length of the wormhole. This formalizes a “complexity = geometry” relation.

quantum aspects of black holes↗
DOE OSTI2025

Mott transition and correlation effects on strictly localized states in an octagonal quasicrystal

Flat-band systems have attracted significant attention as platforms for studying strongly correlated electron physics, where the dominance of electron-electron interactions over kinetic energy gives rise to a variety of emergent phenomena. Quasicrystals are compelling systems for studying these phenomena as they host degenerate strictly localized states at zero energy due to perfect destructive interference patterns. In this study, we use the slave-rotor mean-field approach to investigate the effects of electron interactions within the Hubbard model on the Ammann-Beenker quasicrystal. The phase diagram characterizing metallic and Mott insulator regions indicates a first-order phase transition. Our analysis shows that the local coordination number affects the local quasiparticle weight, displaying varying metallicity across the sites. Furthermore, we focus on the strictly localized states that arise in the noninteracting limit. We find that interactions and deviation from particle-hole symmetry induce spectral splitting, broadening, and partial delocalization of the localized states, depending on the local environment. In particular, certain localized states with higher coordination numbers remain more robust compared to others. Finally, our results highlight the critical role of local geometry in shaping correlation effects in flat-band quasicrystals.

Mott insulators↗
DOE OSTI2025

Spatiotemporal quenches for efficient critical ground state preparation in the two-dimensional transverse field Ising model

Quantum simulators have the potential to shed light on the study of quantum many-body systems and materials, offering unique insights into various quantum phenomena. Although adiabatic evolution has been conventionally employed for state preparation, it faces challenges when the system evolves too quickly or the coherence time is limited. In such cases, shortcuts to adiabaticity, such as spatiotemporal quenches, provide a promising alternative. This paper numerically investigates the application of spatiotemporal quenches in the two-dimensional transverse field Ising model with ferromagnetic interactions, focusing on the emergence of the ground state and its correlation properties at criticality when the gap vanishes. We demonstrate the effectiveness of these quenches in rapidly preparing ground states in critical systems. Our simulations reveal the existence of an optimal quench front velocity at the emergent speed of light, leading to minimal excitation energy density and correlation lengths of the order of finite system sizes we can simulate. These findings emphasize the potential of spatiotemporal quenches for efficient ground state preparation in quantum systems, with implications for the exploration of strongly correlated phases and programmable quantum computing.

2-dimensional systems↗
DOE OSTI2025

Passive Environment-Assisted Quantum Communication with GKP States

Bosonic pure-loss channel, which represents the process of photons decaying into a vacuum environment, has zero quantum capacity when the channel’s transmissivity is less than 50%. Modeled as a beam splitter interaction between the system and its environment, the performance of bosonic pure-loss channel can be enhanced by controlling the environment state. We show that by choosing the ideal Gottesman-Kitaev-Preskill (GKP) states for the system and its environment, perfect transmission of quantum information through a beam splitter is achievable at arbitrarily low transmissivities. Our explicit constructions allow for experimental demonstration of the improved performance of a quantum channel through passive environment assistance, which is potentially useful for quantum transduction where the environment state can be naturally controlled. In practice, it is crucial to consider finite-energy constraints, and high-fidelity quantum communication through a beam splitter remains achievable with GKP states at the few-photon level.

Wang, Zhaoyou [Univ. of Chicago, IL (United States↗
DOE OSTI2025

Overcoming the conversion reaction limitation at three-phase interfaces using mixed conductors towards energy-dense solid-state Li–S batteries

Lithium–sulfur (Li–S) all-solid-state batteries (ASSBs) hold great promise for next-generation safe, durable and energy-dense battery technology. However, solid-state sulfur conversion reactions are kinetically sluggish and primarily constrained to the restricted three-phase boundary area of sulfur, carbon and solid electrolytes, making it challenging to achieve high sulfur utilization. Here, in this study, we develop and implement mixed ionic–electronic conductors (MIECs) in sulfur cathodes to replace conventional solid electrolytes and invoke conversion reactions at sulfur–MIEC interfaces in addition to traditional three-phase boundaries. Microscopic and tomographic analyses reveal the emergence of mixed-conducting domains embedded in sulfur at sulfur–MIEC boundaries, helping promote the thorough conversion of active sulfur into Li 2 S. Consequently, substantially improved active sulfur ratios (up to 87.3%) and conversion degrees (>94%) are achieved in Li–S ASSBs with high discharge capacity (>1,450 mAh g –1 ) and long cycle life (>1,000 cycles). The strategy is also applied to enhance the active material utilization of other conversion cathodes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamic Strength and Equation of State of Epon 828 and Diethanolamine (DEA) Polymer Epoxy Under Shock Loading

Polymers are increasingly utilized in engineering applications that can experience high loading rates, necessitating increased understanding of their response under such conditions. The tamped Richtmyer-Meshkov Instability (RMI) method was used to characterize the equation of state and dynamic strength of the polymer Epon 828 cured with Diethanolamine (DEA). Plate impact experiments that drove a uniaxial shock compression wave across a sinusoidally corrugated metal-polymer interface were performed to generate shock stresses from 4-12 GPa and strain rates of approximately 1/s in the polymer. X-ray phase contrast imaging recorded the shock motion in the polymer and subsequent interface evolution. Analysis of this data yielded the polymer equation of state and, in conjunction with numerical modeling, the dynamic strength. The equation of state was validated against one-dimensional plate impact experiments from existing literature. The dynamic strength was compared to prior data for Epon 828 and related polymers at lower strain rates and found to exhibit significant strain rate and pressure-hardening effects. The strength of the Epon 828 polymer at 10 6 1/s was found to be approximately 1.5 GPa, suggesting that it is comparable to the strength of high strength metals at these dynamic conditions.

Equation of state↗
DOE OSTI2025

Disorder-induced spin excitation continuum and spin-glass ground state in the inverse spinel CuGa 2 O 4

Spinel-structured compounds serve as prototypical examples of highly frustrated systems and are promising candidates for realizing the long-sought quantum spin liquid (QSL) state. However, structural disorder is inevitable in many real QSL candidates and its impact remains a topic of intense debate. In this work, we conduct comprehensive investigations on CuGa 2 ⁢ O 4 , a spinel compound with significant structural disorder, focusing on its thermodynamic properties and spectroscopic behaviors. No long-range magnetic order is observed down to ∼80 mK, as evidenced by magnetic susceptibility, specific-heat, and elastic neutron scattering measurements. More intriguingly, inelastic neutron scattering experiments reveal a broad gapless continuum of magnetic excitations around the Brillouin zone boundary, resembling the magnetic excitation spectra expected for a QSL. Nevertheless, a spin-freezing transition at 𝑇 f ≈ 0.88 K is identified from the cusp in the dc susceptibility curves, where a bifurcation between zero-field-cooling and field-cooling curves occurs. Furthermore, ac susceptibility measurements show a peak close to 𝑇 f at low frequency, which shifts to higher temperature with increasing frequency. These results show that CuGa 2 ⁢ O 4 has a spin-glass ground state, consistent with the establishment of short-range order inferred from the specific-heat measurements. Collectively, these results illustrate the crucial role of disorder in defining the excitation spectrum out of the disordered ground state. Furthermore, our findings shed light onto the broader class of 𝐴⁢𝐵 2 ⁢O 4 spinels and advance our understanding of the spin dynamics in magnetically disordered systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nuclear Material Accounting and Control (NMAC) for a Commercial Fuel Debundling Facility in the United States

The concept of fuel debundling proposes that all non-fuel components of a fuel assembly be removed prior to beginning the recycling process. It was introduced to reduce the quantity of and cost of disposing high level radioactive waste during recycling in the United States. However, nuclear material accountancy and control programs could also benefit from fuel debundling due to a reduction in self-shielding material for individual fuel rods compared to a fuel assembly. Current NRC regulations and guidance point to an independent fuel debundling facility with a material-possession-only license as the best option for implementing this concept into a used fuel recycling scheme in the United States. This allows the facility to comply only with simple NMAC requirements under Subpart B of 10 CFR Part 74 without the need to submit an NMAC plan to the NRC, exempting it from more tedious and complex NMAC requirements. However, a recycling facility may desire a Pu mass estimate from measurements of each individual fuel rod to improve accountancy into the dissolver. Many technologies and methodologies were considered for performing NMAC in an independent fuel debundling facility in the United States. Few were able to meet anticipated throughput demands of up to 3,300 rods/day and achieve measurement uncertainties suitable for input accountancy for a recycling facility. The best option was a combination of passive gamma-ray spectroscopy and neutron coincidence counting to meet all requirements for the proposed Fuel Debundling Detector (FUDD). Follow-on work will include a full uncertainty analysis to inform what assumptions can be made to meet input accountancy objectives before beginning experimental activities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Characterizing the Excited States and Electronic Absorption Spectra of Small Alkylperoxy (RO 2 •) and Hydroperoxy (•QOOH) Radicals

Organic peroxy (ROO•) and hydroperoxy (•QOOH) radicals are key reactive intermediates that are formed via the oxidation of volatile organic compounds during combustion or in the Earth’s atmosphere. Their primary fate is continued unimolecular decay or bimolecular chemistry, the relative branching for which is heavily structure- and temperature-dependent. This article outlines a combined single- and multi-reference quantum chemical study to characterize the near-UV accessible electronically excited states of the prototypical ROO• and •QOOH intermediates, tert-butyl peroxy and hydroperoxy-tert-butyl radicals—the ground-state chemistries of which have been well studied both experimentally and computationally. Additionally, we simulate the electronic absorption profiles of these ROO• and •QOOH intermediates with a variety of multi- and single-reference methods. The results show an interesting conformer dependence on the electronically excited-state character and electronic absorption maxima of •QOOH. The results show promise for electronic absorption spectroscopy to be used as a selected probe for determining •QOOH conformers. Additionally, electronic absorption may contribute to the daytime removal of long-lived •QOOH intermediates formed in the troposphere. We expect that our studies will motivate experiments on the electronic absorption spectra of experimentally achievable ROO• and •QOOH.

excited states↗
DOE OSTI2026

Summertime methane and carbon dioxide emission rates and associated variables from a national‐scale survey of 146 reservoirs in the United States

Reservoirs are globally important sources of greenhouse gases, but the magnitude of their emissions is highly uncertain. Here, we present data for 146 reservoirs from two surveys of reservoir methane and carbon dioxide emissions, one at the regional scale in the midwestern United States and one at the national scale in the United States, plus data from two hand‐picked sites in Washington and Puerto Rico. At all reservoirs, ebullitive and diffusive emissions and basic physicochemistry were measured at 15–55 locations during one 22 to 64‐h period during the summers of 2016–2023, with four reservoirs revisited a second time. Contemporaneous water chemistry measurements were made at one or two locations in each reservoir. The dataset consists of two geospatial files and seven CSV files containing greenhouse gas emissions, water chemistry, morphology, and other relevant data. To date, these data comprise the largest multi‐reservoir emissions dataset assembled using consistent measurement methods.

Beaulieu, Jake J. [US Environmental Protection Age↗
DOE OSTI2025

An in vitro BRAF activation assay elucidates molecular mechanisms driving disassembly of the autoinhibited BRAF state

The RAF kinases (ARAF, BRAF, and CRAF) are essential components of the RAS-ERK signaling pathway, which controls vital cellular processes and is frequently dysregulated in human disease. Notably, mutations that alter BRAF function are prominent drivers of human cancer and certain RASopathy disorders, making BRAF an important target for therapeutic intervention. Despite extensive research, several aspects of BRAF regulation remain unclear. In this study, we developed an in vitro BRAF activation assay using purified autoinhibited BRAF:14-3-3 2 :MEK complexes. Our results show that fully processed, active-state KRAS alone can promote dimer-dependent BRAF activation. Moreover, we found that phosphatidylserine (PS)-containing liposomes synergized with KRAS to promote BRAF activation, achieving activity levels comparable to those observed with BRAF proteins that constitutively dimerize. In contrast, the SMP phosphatase complex had only a minimal effect on BRAF catalytic activity in this system but mediated the dephosphorylation of the negative regulatory pS365 14-3-3 binding site in a manner that was accelerated by the presence of KRAS alone or KRAS and 30% PS liposomes. Finally, we show that inhibitors blocking the BRAF RBD:KRAS interaction were able to suppress the in vitro activation of BRAF, underscoring the critical role of RAS binding in initiating the disassembly of the BRAF autoinhibited state. Thus, this assay provides valuable insights into the steps required for BRAF activation and can serve as an effective screening tool for identifying compounds that may inhibit this process and have therapeutic potential.

BRAF↗
DOE OSTI2025

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe 2 with Charge Density Wave States

Two-dimensional (2D) 1T-VSe 2 has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe 2 . Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (T c ) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe 2 and found that small amounts of strain can increase the T c , suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe 2 and performed Raman spectroscopy measurements, which were in close agreement with our calculated results, validating our computational approach. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe 2 and provides a robust framework for future studies of 2D magnetic materials.

2D magnets↗
DOE OSTI2026

Excited states in semi-magic 82 Ge populated in the βn-decay of 83 Ga

For this work, the βn and β-decay of the neutron-rich 83 Ga isotopes produced in proton-induced fission of 238 U were studied at the Holifield Radioactive Ion Beam Facility (HRIBF) at Oak Ridge National Laboratory using on-line mass separation and the hybrid-3Hen neutron-γ detector array. Excited states in semi-magic 82 Ge populated in βn decay of 83 Ga were identified using neutron-γ coincidences. The measured relative population of excited states in 82 Ge is compared with a βn emission model, where the neutron emission model combines the strength distribution obtained from the shell-model calculations with the statistical Hauser-Feshbach model.

3HEN↗
DOE OSTI2025

Structure of beta-decaying states in the deformed, neutron-rich nucleus 104 Nb

Excited structures in 104 Mo were populated by β decays of the ground and isomeric states in the neutron-rich nucleus 104 Nb. The beams were produced by the CARIBU facility at Argonne National Laboratory, re-accelerated by the ATLAS accelerator and implanted on a moving-tape system in the middle of the GAMMASPHERE array. Separate decay schemes for the two β-decaying states in 104 Nb were constructed for the first time. The structure of the isomers are discussed in the framework of the deformed Nilsson model and systematics of known quasiparticle structures in neighboring nuclei.

Nilsson model↗
DOE OSTI2025

Superconducting Density of States of PtPb 4

PtPb 4 is a type II superconductor with a bulk critical temperature T c ≈ 3 K and an upper critical field of H c2 = 0.36 T. PtPb 4 is related to non-superconducting PtSn 4 , which presents nodal arc states at the surface. Here, we measure the superconducting density of states of PtPb 4 using millikelvin Scanning Tunneling Microscopy (STM). We observe a fully opened superconducting gap of Δ = 0.48 meV similar to expectations from Bardeen, Cooper and Schrieffer (BCS) theory (Δ 0 = 1.76k B T c = 0.49 meV). Measurements under magnetic fields applied perpendicular to the surface show a spatially inhomogeneous gap structure, presenting superconducting signatures at fields as high as 1.5 T, significantly above H c2 = 0.36 T. On some locations, we find that the superconducting density of states does not vanish above T c . We can find signatures of a superconducting gap up to 5 K. We discuss possible reasons for the observation of superconducting properties above T c and H c2 , emphasizing the role played by structural defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Single-photon emission from two-dimensional perovskites channeled through low-energy edge states

Two-dimensional perovskites, an emerging family of van der Waals materials with an innate quantum-well structure, exhibit remarkable optical characteristics and compositional tunability. However, their potential as a source for quantum emitters remains unexplored. Here, we investigate low-energy edge states unique to two-dimensional perovskites using comprehensive photoluminescence imaging and spectroscopy, to further leverage them towards uncovering quantum emitters. In contrast to above-bandgap excitation, spatially localized single-photon emitters are realized through sub-bandgap energy excitation at the edges in exfoliated single crystals. Specifically, the sub-bandgap excitation facilitates efficient access to deeply confined states within the bandgap, as charge carriers can channel through low-energy edge states while inhibiting competing processes. Furthermore, we demonstrate single-photon emitters from artificially created edges via strain as well as from two-dimensional perovskites with different quantum-well thicknesses. Our findings provide promising opportunities in the development of two-dimensional quantum emitters, where two-dimensional perovskites may provide added functionalities with versatility in material design, fabrication, and scalability.

Materials for optics↗