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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Initial-site characterization of hydrogen migration following strong-field double-ionization of ethanol

Abstract An essential problem in photochemistry is understanding the coupling of electronic and nuclear dynamics in molecules, which manifests in processes such as hydrogen migration. Measurements of hydrogen migration in molecules that have more than two equivalent hydrogen sites, however, produce data that is difficult to compare with calculations because the initial hydrogen site is unknown. We demonstrate that coincidence ion-imaging measurements of a few deuterium-tagged isotopologues of ethanol can determine the contribution of each initial-site composition to hydrogen-rich fragments following strong-field double ionization. These site-specific probabilities produce benchmarks for calculations and answer outstanding questions about photofragmentation of ethanol dications; e.g., establishing that the central two hydrogen atoms are 15 times more likely to abstract the hydroxyl proton than a methyl-group proton to form H $${}_{3}^{+}$$ 3 + and that hydrogen scrambling, involving the exchange of hydrogen between different sites, is important in H 2 O + formation. The technique extends to dynamic variables and could, in principle, be applied to larger non-cyclic hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Strongly coupled edge states in a graphene quantum Hall interferometer

Electronic interferometers using the chiral, one-dimensional (1D) edge channels of the quantum Hall effect (QHE) can demonstrate a wealth of fundamental phenomena. The recent observation of phase jumps in a Fabry-Pérot (FP) interferometer revealed anyonic quasiparticle exchange statistics in the fractional QHE. When multiple integer edge channels are involved, FP interferometers have exhibited anomalous Aharonov-Bohm (AB) interference frequency doubling, suggesting putative pairing of electrons into 2e quasiparticles. Here, we use a highly tunable graphene-based QHE FP interferometer to observe the connection between interference phase jumps and AB frequency doubling, unveiling how strong repulsive interaction between edge channels leads to the apparent pairing phenomena. By tuning electron density in-situ from filling factor v < 2 to v > 7, we tune the interaction strength and observe periodic interference phase jumps leading to AB frequency doubling. Our observations demonstrate that the combination of repulsive interaction between the spin-split v = 2 edge channels and charge quantization is sufficient to explain the frequency doubling, through a near-perfect charge screening between the localized and extended edge channels. Our results show that interferometers are sensitive probes of microscopic interactions and enable future experiments studying correlated electrons in 1D channels using density-tunable graphene.

42 ENGINEERING↗
DOE OSTI2021

Importance of charge self-consistency in first-principles description of strongly correlated systems

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe 2 and CrBr 3 , and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Probing multi-dimensional composition spaces in search of strong metallic alloys

Refractory complex concentrated alloys (RCCA) offer exceptionally high-temperature strength compared to pure metals and dilute alloys, but predictive theory for RCCA design is lacking. We present large-scale molecular Dynamics (MD) simulations of crystal plasticity to explore alloy compositions for maximum mechanical strength, focusing on Fe-Ta-W and Nb-Ta-Mo-W alloy families modeled with Embedded Atom Model (EAM) and Spectral Neighbor Analysis Potentials (SNAP). To efficiently guide the search for strong alloy compositions, we employ iterative optimization using Gaussian process regression. Many simulated RCCA compositions exhibit pronounced cocktail strengthening, with strengths surpassing their strongest constituent metal, tungsten. Contrary to expectations, the highest strength is found on binary edges of the RCCA composition space. Detailed analyses of atomistic simulations reveal that, similar to pure BCC metals, plastic response in RCCA is primarily governed by screw dislocations. However, at large strains, dislocation multiplication and interactions (Taylor hardening) become the dominant mechanisms contributing to RCCA strength.

Materials science↗
DOE OSTI2020

Strong spin–orbit quenching via the product Jahn–Teller effect in neutral group IV qubits in diamond

Abstract Artificial atom qubits in diamond have emerged as leading candidates for a range of solid-state quantum systems, from quantum sensors to repeater nodes in memory-enhanced quantum communication. Inversion-symmetric group IV vacancy centers, comprised of Si, Ge, Sn, and Pb dopants, hold particular promise as their neutrally charged electronic configuration results in a ground-state spin triplet, enabling long spin coherence above cryogenic temperatures. However, despite the tremendous interest in these defects, a theoretical understanding of the electronic and spin structure of these centers remains elusive. In this context, we predict the ground-state and excited-state properties of the neutral group IV color centers from first principles. We capture the product Jahn–Teller effect found in the excited state manifold to second order in electron–phonon coupling, and present a nonperturbative treatment of the effect of spin–orbit coupling. Importantly, we find that spin–orbit splitting is strongly quenched due to the dominant Jahn–Teller effect, with the lowest optically-active 3 E u state weakly split into m s -resolved states. The predicted complex vibronic spectra of the neutral group IV color centers are essential for their experimental identification and have key implications for use of these systems in quantum information science.

Materials Science↗
DOE OSTI2026

Strong ultrafast nonlinear optical response from megaelectronvolt electrons in semiconductors

Understanding radiation–matter interactions on ultrafast timescales is essential for radiation detection technologies, particularly those requiring precise timing, such as plasma monitoring, synchrotron diagnostics and medical imaging. However, the detection of highly ionizing radiation is challenging due to the stochastic nature of the interactions, resulting in dispersed energy deposition. Here we show a nonlinear optical response in semiconductors induced by 150-fs, 4.2-MeV electrons that generate highly localized charge carriers. The induced sub-10-ps optical modulation reached up to 24.5%, accompanied by a blueshift in the absorption edge consistent with band filling and carrier densities of 10 18 cm −3 . These carrier densities are 100-fold higher than expected from the deposited energy, indicating the extreme spatial localization of carriers at inelastic collisions along the ionization trajectories, thereby leading to the observed modulation. The strong nonlinearity of the MeV-electron-induced optical response enables the precise spatiotemporal detection of ionizing radiation at room temperature using common semiconductors and laser systems.

Jeong, D. [Stanford Univ., CA (United States)] (OR↗
DOE OSTI2020

Probing the core of the strong nuclear interaction

The strong nuclear interaction between nucleons (protons and neutrons) is the effective force that holds the atomic nucleus together. This force stems from fundamental interactions between quarks and gluons (the constituents of nucleons) that are described by the equations of quantum chromodynamics. However, as these equations cannot be solved directly, nuclear interactions are described using simplified models, which are well constrained at typical inter-nucleon distances but not at shorter distances. This limits our ability to describe high-density nuclear matter such as that in the cores of neutron stars. Here we use high-energy electron scattering measurements that isolate nucleon pairs in short-distance, high-momentum configurations, accessing a kinematical regime that has not been previously explored by experiments, corresponding to relative momenta between the pair above 400 mega electron volts per c (c, speed of light in vacuum). As the relative momentum between two nucleons increases and their separation thereby decreases, we observe a transition from a spin-dependent tensor force to a predominantly spin-independent scalar force. These results demonstrate the usefulness of using such measurements to study the nuclear interaction at short distances and also support the use of point-like nucleon models with two- and three-body effective interactions to describe nuclear systems up to densities several times higher than the central density of the nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Strong yet ductile nanolamellar high-entropy alloys by additive manufacturing

Additive manufacturing produces net-shaped components layer by layer for engineering applications. The additive manufacture of metal alloys by laser powder bed fusion (L-PBF) involves large temperature gradients and rapid cooling, which enables microstructural refinement at the nanoscale to achieve high strength. However, high-strength nanostructured alloys produced by laser additive manufacturing often have limited ductility. In this work, we use L-PBF to print dual-phase nanolamellar high-entropy alloys (HEAs) of AlCoCrFeNi 2.1 that exhibit a combination of a high yield strength of about 1.3 gigapascals and a large uniform elongation of about 14 percent, which surpasses those of other state-of-the-art additively manufactured metal alloys. The high yield strength stems from the strong strengthening effects of the dual-phase structures that consist of alternating face-centred cubic and body-centred cubic nanolamellae; the body-centred cubic nanolamellae exhibit higher strengths and higher hardening rates than the face-centred cubic nanolamellae. The large tensile ductility arises owing to the high work-hardening capability of the as-printed hierarchical microstructures in the form of dual-phase nanolamellae embedded in microscale eutectic colonies, which have nearly random orientations to promote isotropic mechanical properties. The mechanistic insights into the deformation behaviour of additively manufactured HEAs have broad implications for the development of hierarchical, dual- and multi-phase, nanostructured alloys with exceptional mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Super-strong magnetic field-dominated ion beam dynamics in focusing plasma devices

High energy density physics is the field of physics dedicated to the study of matter and plasmas in extreme conditions of temperature, densities and pressures. It encompasses multiple disciplines such as material science, planetary science, laboratory and astrophysical plasma science. For the latter, high energy density states can be accompanied by extreme radiation environments and super-strong magnetic fields. The creation of high energy density states in the laboratory consists in concentrating/depositing large amounts of energy in a reduced mass, typically solid material sample or dense plasma, over a time shorter than the typical timescales of heat conduction and hydrodynamic expansion. Laser-generated, high current–density ion beams constitute an important tool for the creation of high energy density states in the laboratory. Focusing plasma devices, such as cone-targets are necessary in order to focus and direct these intense beams towards the heating sample or dense plasma, while protecting the proton generation foil from the harsh environments typical of an integrated high-power laser experiment. A full understanding of the ion beam dynamics in focusing devices is therefore necessary in order to properly design and interpret the numerous experiments in the field. In this work, we report a detailed investigation of large-scale, kilojoule-class laser-generated ion beam dynamics in focusing devices and we demonstrate that high-brilliance ion beams compress magnetic fields to amplitudes exceeding tens of kilo-Tesla, which in turn play a dominant role in the focusing process, resulting either in a worsening or enhancement of focusing capabilities depending on the target geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Strong and recyclable bio-derived poly(ester amide) hot-melt adhesive

Bio-based adhesives offer inherent advantages over conventional petrochemical-derived systems, including renewable sourcing, reduced environmental impact and potential degradability. However, most bio-based adhesives suffer from poor adhesion strength, limited substrate compatibility and a lack of chemical recyclability. Here, in this work, we present a bio-derived multiblock poly(ester amide) adhesive that leverages microphase segregation between different segments to reconcile mechanical robustness with strong interfacial bonding. Notably, this multiblock architecture is accessed through a one-pot, selective acceptorless dehydrogenative polymerization, obviating the need for multistep synthesis. The materials exhibit excellent adhesion across a range of substrates including metals, glass and wet wood surpassing commercial benchmarks, while also demonstrating thermal stability, tunable mechanical properties and closed-loop chemical recyclability even in the presence of other commodity plastics. Furthermore, the adhesive strength of these materials could be tuned for various potential applications through control over the chemical composition of the polymer. By integrating renewable feedstocks, high-performance functionality and efficient chemical circularity within a single platform, this work provides a viable pathway toward more sustainable adhesive technologies and contributes to advancing circular materials manufacturing.

09 BIOMASS FUELS↗
DOE OSTI2023

Probing strong-field QED in beam-plasma collisions

Ongoing progress in laser and accelerator technology opens new possibilities in high-field science, notably to investigate the largely unexplored strong-field quantum electrodynamics (SFQED) regime where electron-positron pairs can be created directly from light-matter or even light-vacuum interactions. Laserless strategies such as beam-beam collisions have also been proposed to access the nonperturbative limit of SFQED. Here we report on a concept to probe SFQED by harnessing the interaction between a high-charge, ultrarelativistic electron beam and a solid conducting target. When impinging onto the target surface, the beam self fields are reflected, partly or fully, depending on the beam shape; in the rest frame of the beam electrons, these fields can exceed the Schwinger field, thus triggering SFQED effects such as quantum nonlinear inverse Compton scattering and nonlinear Breit-Wheeler electron-positron pair creation. Through reduced modeling and kinetic numerical simulations, we show that this single-beam setup can achieve interaction conditions similar to those envisioned in beam-beam collisions, but in a simpler and more controllable way owing to the automatic overlap of the beam and driving fields. This scheme thus eases the way to precision studies of SFQED and is also a promising milestone towards laserless studies of nonperturbative SFQED.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Formation of turing patterns in strongly magnetized electric discharges

Abstract Pattern formation and self-organization in many biological and non-biological systems can be explained through Turing’s activator-inhibitor model. Here we show how this model can be employed to describe the formation of filamentary structures in a low-pressure electric discharge exposed to a strong magnetic field. Theoretical investigation reveals that the fluid equations describing a magnetized plasma can be rearranged to take the mathematical form of Turing’s activator-inhibitor model. Numerical simulations based on the equations derived from this approach could reproduce the various patterns observed in the experiments. Also, it is shown that a density imbalance between electrons and ions exists in the bulk of the magnetized plasma that generates an electric field structure transverse to the applied magnetic field. This electric field is responsible for the stability of the filamentary patterns in the magnetized plasma over time scales much longer than the characteristic time scales of the electric discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Strong-field induced fragmentation and isomerization of toluene probed by ultrafast femtosecond electron diffraction and mass spectrometry

We investigate the fragmentation and isomerization of toluene molecules induced by strong-field ionization with a femtosecond near-infrared laser pulse. Momentum-resolved coincidence time-of-flight ion mass spectrometry is used to determine the relative yield of different ionic products and fragmentation channels as a function of laser intensity. Ultrafast electron diffraction is used to capture the structure of the ions formed on a picosecond time scale by comparing the diffraction signal with theoretical predictions. Through the combination of the two measurements and theory, we are able to determine the main fragmentation channels and to distinguish between ions with identical mass but different structures. In addition, our diffraction measurements show that the independent atom model, which is widely used to analyze electron diffraction patterns, is not a good approximation for diffraction from ions. Here, we show that the diffraction data is in very good agreement with ab initio scattering calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Imidazole-graphyne: a new 2D carbon nitride with a direct bandgap and strong IR refraction

Six-membered rings are common building blocks of many carbon structures. Recent studies have shown that penta-graphene composed of five-membered carbon rings have properties very different from that of graphene. This has motivated the search for new carbon structures. Among this is cp-graphyne, composed of carbon pentagons and bridged by acetylenic linkers. However, the bandgap of cp-graphyne, like that of graphene, is zero, making it unsuitable for applications in electronics. Herein, we show that a new two-dimensional (2D) carbon nitride structure formed by assembling the five-membered imidazole molecules with acetylenic linker can overcome this limitation. Named ID-GY, this new material not only has a direct band gap of 1.10 eV, but it is dynamically and mechanically stable and can withstand temperatures up to 1200 K. In addition, due to its porous and anisotropic geometry, the Young's modulus of ID-GY along the diagonal direction is lower than that of most 2D materials reported previously. Equally important, ID-GY exhibits strong refraction near infrared (IR) and has potential for applications in nanoelectronics and optical devices. These results, based on density functional theory, can stimulate experimental studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ellipticity controlled dissociative double ionization of ethane by strong fields

We report the yields of all dissociation channels of ethane dications produced by strong field double ionization were measured. It was found that the branching ratios can be controlled by varying the ellipticity of laser pulses. The CH 3 + formation and H + formation channels show a clear competition, producing the highest and lowest branching ratios at ellipticity of ~0.6, respectively. With the help of theoretical calculations, such a control was attributed to the ellipticity dependent yields of different sequential ionization pathways.

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

Surface oxygenation induced strong interaction between Pd catalyst and functional support for zinc–air batteries

Employing the strong metal-support interaction (SMSI) effect for promoting the catalyst's activity toward the oxygen reduction reaction (ORR) is promising due to the electronic structure optimization and high utilization efficiency of platinum group metal (PGM) catalysts. Metal oxides as alternative supports for PGMs facilitate intrinsic activity and improve durability as compared to conventional carbon supports. However, the restricted mass and electron transfer at the metal/support interface need to be addressed. Herein, to strengthen the interaction at the metal/support interfaces and improve the utilization efficiency of PGM, an ultralow loading of Pd was embedded in a surface-oxygenated PdNiMnO porous film. The Mn-doping was designed to promote surface oxygenation using a facile anodization process that created sufficiently exposed interfaces between Pd and the support, strengthening the SMSI effects at the Pd/oxygenated support interface for enhancing ORR performance. Furthermore, the Ni-containing oxygenated catalyst served as both the active component for the oxygen evolution reaction (OER) and the functional support for stabilizing Pd, making PdNiMnO a bifunctional catalyst for zinc–air flow batteries (ZAFB). As a proof-of-concept, the ZAFB (PdNiMnO) shows a maximal power density of 211.6 mW cm –2 and outstanding cycling stability for over 2000 h with a minimal voltage gap of 0.69 V at a current density of 10 mA cm –2 , superior to the state-of-the-art catalysts.

25 ENERGY STORAGE↗
DOE OSTI2021

Strong Purcell enhancement at telecom wavelengths afforded by spinel Fe 3 O 4 nanocrystals with size-tunable plasmonic properties

Developments in the field of nanoplasmonics have the potential to advance applications from information processing and telecommunications to light-based sensing. Traditionally, nanoscale noble metals such as gold and silver have been used to achieve the targeted enhancements in light-matter interactions that result from the presence of localized surface plasmons (LSPs). However, interest has recently shifted to intrinsically doped semiconductor nanocrystals (NCs) for their ability to display LSP resonances (LSPRs) over a much broader spectral range, including the infrared (IR). Among semiconducting plasmonic NCs, spinel metal oxides (sp-MOs) are an emerging class of materials with distinct advantages in accessing the telecommunications bands in the IR and affording useful environmental stability. In this work, we report the plasmonic properties of Fe 3 O 4 sp-MO NCs, known previously only for their magnetic functionality, and demonstrate their ability to modify the light-emission properties of telecom-emitting quantum dots (QDs). We establish the synthetic conditions for tuning sp-MO NC size, composition and doping characteristics, resulting in unprecedented tunability of electronic behavior and plasmonic response over 450 nm. In particular, with diameter-dependent variations in free-electron concentration across the Fe 3 O 4 NC series, we introduce a strong NC size dependency onto the optical response. In addition, our observation of plasmonics-enhanced decay rates from telecom-emitting QDs reveals Purcell enhancement factors for simple plasmonic-spacer-emitter sandwich structures up to 51-fold, which are comparable to values achieved previously only for emitters in the visible range coupled with conventional noble metal NCs.

36 MATERIALS SCIENCE↗