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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Orderly disorder in magic-angle twisted trilayer graphene

Magic-angle twisted trilayer graphene (TTG) has recently emerged as a platform to engineer strongly correlated flat bands. We reveal the normal-state structural and electronic properties of TTG using low-temperature scanning tunneling microscopy at twist angles for which superconductivity has been observed. Real trilayer samples undergo a strong reconstruction of the moiré lattice, which locks layers into near–magic-angle, mirror symmetric domains comparable in size with the superconducting coherence length. This relaxation introduces an array of localized twist-angle faults, termed twistons and moiré solitons, whose electronic structure deviates strongly from the background regions, leading to a doping-dependent, spatially granular electronic landscape. The Fermi-level density of states is maximally uniform at dopings for which superconductivity has been observed in transport measurements.

Science & Technology - Other Topics↗
DOE OSTI2021

Doping-modulated strain control of bifunctional electrocatalysis for rechargeable zinc–air batteries

Changes in the local atomic arrangement in a crystal caused by lattice-mismatch-induced strain can efficiently regulate the performance of electrocatalysts for zinc–air batteries (ZABs) in many manners, mainly due to modulated electronic structure configurations that affect the adsorption energies for oxygen-intermediates formed during oxygen reduction and evolution reactions (ORR and OER). However, the application of strain engineering in electrocatalysis has been limited by the strain relaxation caused by structural instability such as dissolution and destruction, leading to insufficient durability towards the ORR/OER. In this work, we propose a doping strategy to modulate the phase transition and formation of self-supported cobalt fluoride–sulfide (CoFS) nanoporous films using a low amount of copper (Cu) as a dopant. This well-defined Cu–CoFS heterostructure overcomes the obstacle of structural instability. Our study of the proposed Cu–CoFS also helps establish the structure–property relationship of strained electrocatalysts by unraveling the role of local strain in regulating the electronic structure of the catalyst. As a proof-of-concept, the Cu–CoFS electrocatalyst with doping-modulated strain exhibited superior onset potentials of 0.91 V and 1.49 V for the ORR and OER, respectively, surpassing commercial Pt/C@RuO 2 and benchmarking non-platinum group metal (non-PGM) catalysts. ZABs with the Cu–CoFS catalyst delivered excellent charge/discharge cycling performance with an extremely low voltage gap of 0.5 V at a current density of 10 mA cm –2 and successively 0.93 V at a high current density of 100 mA cm –2 and afforded an outstanding peak power density of 255 mW cm –2 .

25 ENERGY STORAGE↗
DOE OSTI2025

Modulating Oxide‐Based Quantum Materials by Ion Implantation

Ion implantation has emerged as a powerful tool for manipulating and investigating oxide quantum materials, where strong electron correlations give rise to exotic phases and functionalities. This Review examines how controlled ion bombardment enables targeted modulation of structural, electronic, and magnetic properties in complex oxides. Recent advances in ion beam techniques is analyzed that provide unprecedented control over defect profiles, from point defects to extended damage cascades. In application, ion irradiation has demonstrated the ability to tune quantum phenomena including metal‐insulator transitions, magnetism, and superconductivity through selective doping, defect creation, and lattice strain. The ability to write quantum states with nanoscale precision using focused ion beams is opening new paths for quantum device fabrication. Challenges in understanding radiation damage mechanisms in strongly correlated systems is discussed, and identify opportunities for designing quantum functionality through defect‐engineering approaches. The technique's demonstrated capability to write quantum states with nanoscale precision, combined with its compatibility with existing semiconductor processing infrastructure, suggests a clear pathway for translating fundamental discoveries in quantum materials into practical technological applications.

defect engineering↗
DOE OSTI2021

Interfacial Defect of Lithium Metal in Solid-State Batteries

All-solid-state battery with Li metal anode is a promising rechargeable battery technology with high energy density and improved safety. Currently, the application of Li metal anode is plagued by the failure at the interfaces between lithium metal and solid electrolyte (SE). However, little is known about the defects at Li–SE interfaces and their effects on Li cycling, impeding further improvement of Li metal anodes. Herein, by performing large-scale atomistic modeling of Li metal interfaces with common SEs, we discover that lithium metal forms an interfacial defect layer of nanometer-thin disordered lithium at the Li–SE interfaces. Further, this interfacial defect Li layer is highly detrimental, leading to interfacial failure such as pore formation and contact loss during Li stripping. By systematically studying and comparing incoherent, coherent, and semi-coherent Li–SE interfaces, we find that the interface with good lattice coherence has reduced Li defects at the interface and has suppressed interfacial failure during Li cycling. Our finding discovered the critical roles of atomistic lithium defects at interfaces for the interfacial failure of Li metal anode, and motivates future atomistic-level interfacial engineering for Li metal anode in solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗
DOE OSTI2024

Engineering a non-Hermitian second-order topological insulator state in quasicrystals

Non-Hermitian topological phases have gained immense attention due to their potential to unlock novel features beyond Hermitian bounds. PT -symmetric (parity time-reversal symmetric) non-Hermitian models have been studied extensively over the past decade. In recent years, the topological properties of general non-Hermitian models, regardless of the balance between gains and losses, have also attracted vast attention. Here, we propose a non-Hermitian second-order topological (SOT) insulator that hosts gapless corner states on a two-dimensional quasicrystalline lattice (QL). We first construct a non-Hermitian extension of the Bernevig-Hughes-Zhang model on a QL generated by the Amman-Beenker tiling. This model has real spectra and supports helical edge states. Corner states emerge by adding a proper Wilson-mass term that gaps out the edge states. We propose two variations of the mass term that result in fascinating characteristics. In the first variation, we obtain a purely real spectra for the second-order topological phase. In the latter, we get a complex spectra with corner states localized at only two corners due to the higher-order non-Hermitian skin effect of the edge modes. Furthermore, our findings pave a path to engineering exotic SOT phases where corner states can be localized at designated corners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Inertially enhanced mass transport using 3D-printed porous flow-through electrodes with periodic lattice structures

Significance The efficient utilization of electrical energy is an increasingly important challenge, especially as renewable energy sources become cheaper and demand increases. Electrochemical reactors utilizing flow-through electrodes (FTEs) provide an attractive path toward the efficient utilization of electrical energy. Their commercial viability and ultimate adoption hinge on attaining high current densities to drive cost competitiveness. There are limited opportunities for engineering FTE materials, as these are often random, disordered media. Alternatively, three-dimensional (3D)–printed FTEs provide the opportunity to quickly explore the impact of engineered electrode architectures on device performance. We demonstrate that 3D-printed FTEs have the potential to exceed the performance of conventional materials by using the expanded design freedom to engineer the internal flow.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Surrogate-constructed scalable-circuits adaptive variational quantum eigensolver in the Schwinger model

Inspired by recent advancements in simulating periodic systems on quantum computers, we develop an approach to further advance the simulation of these systems, named (SC) 2 -ADAPT-VQE. Our approach extends the scalable-circuits ADAPT-VQE framework, which builds an ansatz from a pool of coordinate-invariant operators defined for arbitrarily large, though not arbitrarily small, volumes. Our method uses a classically tractable “surrogate constructed” method to remove irrelevant operators from the pool, reducing the minimum size for which the scalable circuits are defined. Bringing together the scalable circuits and the surrogate constructed approaches forms the core of the (SC) 2 methodology. Our approach allows for a wider set of classical computations on small volumes, which can be used for a more robust extrapolation protocol. While developed in the context of lattice models, the surrogate construction portion is applicable to a wide variety of problems where information about the relative importance of operators in the pool is available. As an example, we use it to compute the properties of the Schwinger model—quantum electrodynamics for a single, massive fermion in 1 +1 dimensions—and show that our method can be used to accurately extrapolate to the continuum limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Combustion of Silane-Hydrogen-Nitrous oxide Mixtures: Analysis of Laminar Flame Propagation and Condensed Products

The laminar burning rate, the explosion pressure, and the pressure rise coefficient have been measured for silane-nitrous oxide-argon mixtures using the spherically expanding flame technique in a constant volume combustion chamber. For these three parameters, the values obtained were higher than for hydrogen-nitrous oxide-argon and typical hydrocarbon-based mixtures. As an example, a maximum burning rate of 1800 g/m 2 s was measured at 101 kPa, whereas under similar conditions, a maximum burning rate around 950 g/m 2 s has been reported for hydrogen-nitrous oxide-argon mixtures. Here, the condensed combustion products formed in the silane-nitrous oxide-argon flames were sampled and characterized using electron micrograph, electronic diffraction, energy-dispersive spectroscopy, and X-ray powder diffraction. For all equivalence ratios, silica spherical particles with a mean diameter in the range 200-300 nm were observed. In addition, for mixtures with Φ ≥2.2, silicon nanowires were formed. X-ray diffraction experiments showed that the silicon nanowires are composed of a material referred to as “metal silicon” characterized by a cubic structure (lattice parameter: a = 5.425 Å) with the Fm-3m space group.

42 ENGINEERING↗
DOE OSTI2024

Magnet-in-ferroelectric crystals exhibiting photomultiferroicity

Growing crystallographically incommensurate and dissimilar organic materials is fundamentally intriguing but challenging for the prominent cross-correlation phenomenon enabling unique magnetic, electronic, and optical functionalities. Here, we report the growth of molecular layered magnet-in-ferroelectric crystals, demonstrating photomanipulation of interfacial ferroic coupling. The heterocrystals exhibit striking photomagnetization and magnetoelectricity, resulting in photomultiferroic coupling and complete change of their color while inheriting ferroelectricity and magnetism from the parent phases. Under a light illumination, ferromagnetic resonance shifts of 910 Oe are observed in heterocrystals while showing a magnetization change of 0.015 emu/g. In addition, a noticeable magnetization change (8% of magnetization at a 1,000 Oe external field) in the vicinity of ferro-to-paraelectric transition is observed. The mechanistic electric-field-dependent studies suggest the photoinduced ferroelectric field effect responsible for the tailoring of photo-piezo-magnetism. The crystallographic analyses further evidence the lattice coupling of a magnet-in-ferroelectric heterocrystal system.

42 ENGINEERING↗
DOE OSTI2021

Thermal transport in defective and disordered materials

With significant recent advancements in thermal sciences—such as the development of new theoretical and experimental techniques, and the discovery of new transport mechanisms—it is helpful to revisit the fundamentals of vibrational heat conduction to formulate an updated and informed physical understanding. The increasing maturity of simulation and modeling methods sparks the desire to leverage these techniques to rapidly improve and develop technology through digital engineering and multi-scale, electro-thermal models. With that vision in mind, this review attempts to build a holistic understanding of thermal transport by focusing on the often unaddressed relationships between subfields, which can be critical for multi-scale modeling approaches. For example, we outline the relationship between mode-specific (computational) and spectral (analytical) models. We relate thermal boundary resistance models based on perturbation approaches and classic transmissivity based models. We discuss the relationship between lattice dynamics and molecular dynamics approaches along with two-channel transport frameworks that have emerged recently and that connect crystal-like and amorphous-like heat conduction. Throughout, we discuss best practices for modeling experimental data and outline how these models can guide material-level and system-level design.

42 ENGINEERING↗
DOE OSTI2025

Mesoporous Amorphous High-Entropy Oxide Films: Unlocking Enhanced Redox Activity

High-entropy oxides (HEOs) represent a frontier in catalyst design via entropy-stabilized solid solution formation. However, their catalytic efficiency is limited by their bulk and dense nature. This work presents a strategic approach to tackle this challenge by fabricating mesoporous amorphous HEO films (MA-HEOF) possessing maximized active site utilization efficiency. The success hinges on the as-developed geometric engineering strategy via controlled deposition–precipitation to confine the amorphous HEO thin film on the surface of mesoporous channels. The unique structure of MA-HEOF was elucidated via microscopy-, X-ray-, and neutron-based techniques, which were manifested by enriched surface-activated lattice oxygen and enhanced redox activity, as confirmed by isotope studies. Besides, the MA-HEOF could stabilize and modulate the properties of integrated noble metal sites, enhancing their redox activity in diverse reactions. In conclusion, the approaches and insights presented herein provide guidance on maximizing the utilization efficiency of high-entropy materials in catalysis and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Dielectric catastrophe at the Wigner-Mott transition in a moiré superlattice

The bandwidth-tuned Wigner-Mott transition is an interaction-driven phase transition from a generalized Wigner crystal to a Fermi liquid. Because the transition is generally accompanied by both magnetic and charge-order instabilities, it remains unclear if a continuous Wigner-Mott transition exists. Here, we demonstrate bandwidth-tuned metal-insulator transitions at fixed fractional fillings of a MoSe 2 /WS 2 moiré superlattice. The bandwidth is controlled by an out-of-plane electric field. The dielectric response is probed optically with the 2s exciton in a remote WSe 2 sensor layer. The exciton spectral weight is negligible for the metallic state with a large negative dielectric constant. It continuously vanishes when the transition is approached from the insulating side, corresponding to a diverging dielectric constant or a ‘dielectric catastrophe’ driven by the critical charge dynamics near the transition. Our results support the scenario of continuous Wigner-Mott transitions in two-dimensional triangular lattices and stimulate future explorations of exotic quantum phases in their vicinities.

42 ENGINEERING↗
DOE OSTI2021

Spontaneous imbibition in a square tube with corner films: theoretical model and numerical simulation

Spontaneous imbibition in an angular tube with corner films is a fundamental problem in many scientific and engineering processes. In this paper, a modified interacting capillary bundle model is developed to describe the liquid imbibition dynamics in a square tube with corner films. The square tube is decomposed into several interacting sub-capillaries and the local capillary pressure in each sub-capillary is derived based on the specific shape of its meniscus. The conductance of each sub-capillary is calculated using single-phase lattice Boltzmann simulation. The modified interacting capillary bundle model and color-gradient lattice Boltzmann method are used to simulate the liquid imbibition dynamics in the square tube with different fluid properties. The predictions by the modified interacting capillary bundle model match well with the lattice Boltzmann simulation results for different conditions, demonstrating the accuracy and robustness of the interacting capillary bundle model to describe the imbibition dynamics with corner films. In addition, the interacting capillary bundle model is helpful to investigate the mechanisms during spontaneous imbibition and the influences of fluid viscosity, surface tension, wetting phase contact angle and gravity on imbibition dynamics. Finally, a universal scaling law of imbibition dynamics for the main meniscus is developed and the scaling law for arc meniscus is also analyzed.

42 ENGINEERING↗
DOE OSTI2023

Half‐Integer Topological Charge Polarization of Quasi‐Dirac Bound States in the Continuum

Abstract The non‐trivial polarization topology of bound states in the continuum (BICs) provides new strategies in nanophotonics. The polarization topology depends on the geometric parameters and energy‐momentum dispersion of the system and can be engineered to add specific functionalities for light molding. Herein, such a possibility is investigated by studying the topology of the polarization states associated with the optical field radiated by BICs when Dirac‐cone‐degeneracy is lifted. The opening of a pseudogap in the Dirac cone dispersion of square‐lattice dielectric photonic crystal slabs is achieved by tuning the slab thickness. First, the emergence of half‐integer topological charges without the requirement of BIC annihilation is theoretically shown, which instead occurs when in‐plane inversion symmetry is broken. Then, using spin‐to‐orbital angular momentum conversion, the theory of half‐integer topological charges mediated by BICs is demonstrated and experimentally proved. The same device is able to give rise to vortices with different orbital angular momentum depending on the way it is illuminated, thus improving the potential of optical multiplexing. In addition, the additive character of the topology‐induced phase‐vortex generation is finally demonstrated for both integer and half‐integer charges using also vortex states as input beams, which is of relevance for information delivery.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ordering in GaAs co-doped with Bi and N

Introducing only a few atomic percent of Bi or N in GaAs has a large effect on the band gap of the material. Specifically Bi doped GaAs shows potential for local band gap engineering in optoelectronic applications. The incorporation of Bi and N into GaAs is difficult due to strain effects. In this work we study the ordering of these dopants at the atomic scale in order to get a better understanding of the behavior of these dopants in the host lattice. Cross-sectional scanning tunneling microscopy is used to find the exact position of Bi and N dopants in the GaAs matrix, allowing us to study both their nearest neighbor pair occurrences and pair correlation functions. An attractive interaction between Bi dopants at short ranges (1-2 nm) is found and a similar effect is observed between N dopants. Here, we find a repulsive interaction with a similar length scale between Bi and N dopants. A similar repulsion is found in the Bi-N nearest neighbor pairs. Density functional theory is used to calculate the different nearest neighbor pair energies and test these results to the experimental pair occurrences. It is concluded from the experimental and theoretical results that the growth conditions and N inclusion greatly affects the Bi distribution in GaAs.

36 MATERIALS SCIENCE↗