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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites

Single-atom alloys (SAAs) make up a special class of alloy surface catalysts that offer well-defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of the host metal, and transport of chemical reactants and products to and from the dopant sites is generally assumed to be facile. Here, by performing density functional theory calculations and surface science experiments, we identify a new physical effect on SAA surfaces, whereby adsorption is destabilized by ≤300 meV on host sites within the perimeter of the reactive dopant site. We identify periodic trends for this behavior and demonstrate a zone of exclusion around the reactive sites for a range of adsorbates and combinations of host and dopant metals. Experiments confirm an increased barrier for diffusion of CO toward the dopant on a RhCu SAA. Furthermore, this effect offers new possibilities for understanding and designing active sites with tunable energetic landscapes surrounding them.

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

Freshwater Flux Variability Lengthens the Period of the Low-Frequency AMOC Variability

Atlantic Meridional Overturning Circulation (AMOC) exhibits interdecadal to multidecadal variability, yet the extent to which the surface freshwater flux (FWF) variability affects the AMOC variability remains unclear. This study isolates the contribution of FWF variability in modulating AMOC through a partially coupled experiment, in which the FWF effect from the atmosphere and sea ice are disabled. It is demonstrated that the FWF effect can remarkably enhance the persistence of positive salinity anomalies in the Labrador Sea, and sustain the dense water formation that was initiated by the cold temperature anomalies. Therefore, the FWF variability serves as a positive feedback on AMOC and lengthens the period of the AMOC oscillation. Further lead-lag regressions of atmospheric and oceanic variables onto the AMOC time series illuminate that the persistent salinity anomalies are generated through two pathways: i) the phase lag between temperature and salinity anomalies in the Labrador Sea; and ii) a downstream propagation of extra high-salinity anomaly along the East Greenland Current, due to the reduced sea ice melting flux associated with an atmosphere forcing over the southern Greenland tip.

58 GEOSCIENCES↗
DOE OSTI2021

Locally commensurate charge-density wave with three-unit-cell periodicity in YBa 2 Cu 3 O y

In order to identify the mechanism responsible for the formation of charge-density waves (CDW) in cuprate superconductors, it is important to understand which aspects of the CDW’s microscopic structure are generic and which are material-dependent. Here, we show that, at the local scale probed by NMR, long-range CDW order in YBa 2 Cu 3 O y is unidirectional with a commensurate period of three unit cells ( λ = 3 b ), implying that the incommensurability found in X-ray scattering is ensured by phase slips (discommensurations). Furthermore, NMR spectra reveal a predominant oxygen character of the CDW with an out-of-phase relationship between certain lattice sites but no specific signature of a secondary CDW with λ = 6 b associated with a putative pair-density wave. These results shed light on universal aspects of the cuprate CDW. In particular, its spatial profile appears to generically result from the interplay between an incommensurate tendency at long length scales, possibly related to properties of the Fermi surface, and local commensuration effects, due to electron-electron interactions or lock-in to the lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Giant g-factors and fully spin-polarized states in metamorphic short-period InAsSb/InSb superlattices

Abstract Realizing a large Landé g -factor of electrons in solid-state materials has long been thought of as a rewarding task as it can trigger abundant immediate applications in spintronics and quantum computing. Here, by using metamorphic InAsSb/InSb superlattices (SLs), we demonstrate an unprecedented high value of g ≈ 104, twice larger than that in bulk InSb, and fully spin-polarized states at low magnetic fields. In addition, we show that the g -factor can be tuned on demand from 20 to 110 via varying the SL period. The key ingredients of such a wide tunability are the wavefunction mixing and overlap between the electron and hole states, which have drawn little attention in prior studies. Our work not only establishes metamorphic InAsSb/InSb as a promising and competitive material platform for future quantum devices but also provides a new route toward g -factor engineering in semiconductor structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Multi-modal characterization of nitrate reduction nano-catalysts with periodic strain distribution

Strain engineering serves as a pivotal strategy to optimize catalytic activity in electrocatalysis. However, the catalyst sizes under industrial conditions are usually large and even beyond nanometer regime. The critical methodological limitations on strain imaging of such catalysts with both large field of view and high spatial resolution obscure the mechanistic understanding of strain-performance correlations. Here, we present an optimized four-dimensional scanning transmission electron microscopy (4D-STEM) method to acquire strain mapping of both bulk and surface across particles up to 500 nm with 0.6 nm spatial resolution and 0.55% precision. We observe the ripple-like periodic strain coupled with elemental fluctuations inside a perovskite-type hydroxide CuCoSn(OH) 6 and find it correlated to electrocatalytic nitrate reduction (NO 3 – RR) absorption energy to achieve the 92.6% Faradaic efficiency and long-term test over 1000 h at membrane electrode assembly (MEA) for ammonia electrosynthesis. This universal framework design offers a practical method that not only develops an advanced measurement combining multi-modal characterization techniques but also reveals the intrinsic structure-property constitutive law of industry-level catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottleneck with the developed Elemental Spatial Density Neural Network Force Field, namely Elemental-SDNNFF. The effectiveness and precision of our Elemental-SDNNFF approach are demonstrated on 11,866 full, half, and quaternary Heusler structures spanning 55 elements in the periodic table by prediction of complete phonon properties. Self-improvement schemes including active learning and data augmentation techniques provide an abundant 9.4 million atomic data for training. Deep insight into predicted ultralow lattice thermal conductivity (<1 Wm –1 K –1 ) of 774 Heusler structures is gained by p–d orbital hybridization analysis. Additionally, a class of two-band charge-2 Weyl points, referred to as “double Weyl points”, are found in 68% and 87% of 1662 half and 1550 quaternary Heuslers, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Squeezing the periodicity of Néel-type magnetic modulations by enhanced Dzyaloshinskii-Moriya interaction of 4d electrons

In polar magnets, such as GaV 4 S 8 , GaV 4 Se 8 and VOSe 2 O 5 , modulated magnetic phases namely the cycloidal and the Néel-type skyrmion lattice states were identified over extended temperature ranges, even down to zero Kelvin. Our combined small-angle neutron scattering and magnetization study shows the robustness of the Néel-type magnetic modulations also against magnetic fields up to 2 T in the polar GaMo 4 S 8 . In addition to the large upper critical field, enhanced spin-orbit coupling stabilize cycloidal, Néel skyrmion lattice phases with sub-10 nm periodicity and a peculiar distribution of the magnetic modulation vectors. Moreover, we detected an additional single-q state not observed in any other polar magnets. Thus, our work demonstrates that non-centrosymmetric magnets with 4d and 5d electron systems may give rise to various highly compressed modulated states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quasi-periodic X-ray eruptions years after a nearby tidal disruption event

Abstract Quasi-periodic eruptions (QPEs) are luminous bursts of soft X-rays from the nuclei of galaxies, repeating on timescales of hours to weeks 1–5 . The mechanism behind these rare systems is uncertain, but most theories involve accretion disks around supermassive black holes (SMBHs) undergoing instabilities 6–8 or interacting with a stellar object in a close orbit 9–11 . It has been suggested that this disk could be created when the SMBH disrupts a passing star 8,11 , implying that many QPEs should be preceded by observable tidal disruption events (TDEs). Two known QPE sources show long-term decays in quiescent luminosity consistent with TDEs 4,12 and two observed TDEs have exhibited X-ray flares consistent with individual eruptions 13,14 . TDEs and QPEs also occur preferentially in similar galaxies 15 . However, no confirmed repeating QPEs have been associated with a spectroscopically confirmed TDE or an optical TDE observed at peak brightness. Here we report the detection of nine X-ray QPEs with a mean recurrence time of approximately 48 h from AT2019qiz, a nearby and extensively studied optically selected TDE 16 . We detect and model the X-ray, ultraviolet (UV) and optical emission from the accretion disk and show that an orbiting body colliding with this disk provides a plausible explanation for the QPEs.

Science & Technology - Other Topics↗
DOE OSTI2022

Long-lived period-doubled edge modes of interacting and disorder-free Floquet spin chains

Floquet spin chains have been a venue for understanding topological states of matter that are qualitatively different from their static counterparts by, for example, hosting π edge modes that show stable period-doubled dynamics. However the stability of these edge modes to interactions has traditionally required the system to be many-body localized in order to suppress heating. In contrast, here we show that even in the absence of disorder, and in the presence of bulk heating, π edge modes are long lived. Their lifetime is extracted from exact diagonalization and is found to be non-perturbative in the interaction strength. A tunneling estimate for the lifetime is obtained by mapping the stroboscopic time-evolution to dynamics of a single particle in Krylov subspace. In this subspace, the π edge mode manifests as the quasi-stable edge mode of an inhomogeneous Su-Schrieffer-Heeger model whose dimerization vanishes in the bulk of the Krylov chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table

Machine learning atomistic potentials trained using density functional theory (DFT) datasets allow for the modeling of complex material properties with near-DFT accuracy while imposing a fraction of its computational cost. The curation of the DFT datasets can be extensive in size and time-consuming to train and refine. In this study, we focus on addressing these barriers by developing minimalistic and flexible datasets for many elements in the periodic table regardless of their mass, electronic configuration, and ground state lattice. These DFT datasets have on average, ~4000 different structures and 27 atoms per structure, which we found sufficient to maintain the predictive accuracy of DFT properties and notably with high transferability. We envision these highly curated training sets as starting points for the community to expand, modify, or use with other machine learning atomistic potential models, whatever may suit individual needs, further accelerating the utilization of machine learning as a tool for material design and discovery.

42 ENGINEERING↗
DOE OSTI2025

Polarization and dynamic phases of aligning active matter in periodic obstacle arrays

Here, we numerically examine a system of monodisperse self-propelled particles interacting with each other via simple steric forces and aligning torques moving through a periodic array of obstacles. Without obstacles, this system shows a transition to a polarized or aligned state for critical alignment parameters. In the presence of obstacles, there is still a polarization transition, but for dense enough arrays, the polarization is locked to the symmetry directions of the substrate. When the obstacle array is made anisotropic, at low densities the particles can form a quasi-isotropic state where the system can be polarized in any of the dominant symmetry directions. For intermediate anisotropy, the particles self-organize into a coherent lane state with one-dimensional polarization. In this phase, a small number of highly packed lanes are adjacent to less dense lanes that have the same polarization, but lanes further away can have the opposite polarization, so that global polarization is lost. For the highest anisotropy, hopping between lanes is suppressed, and the system forms uniformly dense uncoupled but polarized lanes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Oscillation-like diffusion of two-dimensional liquid dusty plasmas on one-dimensional periodic substrates with varied widths

The long-time diffusion of two-dimensional dusty plasmas on a one-dimensional periodic substrate with varying widths is investigated using Langevin dynamical simulations. When the substrate is narrow and the dust particles form a single row, the diffusion is the smallest in both directions. In this study, we find that as the substrate width gradually increases to twice its initial value, the long-time diffusion of the two-dimensional dusty plasmas first increases, then decreases, and finally increases again, giving an oscillation-like diffusion with varying substrate widths. When the width increases to a specific value, the dust particles within each potential well arrange themselves in a stable zigzag pattern, greatly reducing the diffusion and leading to the observed oscillation in the diffusion with the increase in the width. In addition, the long-time oscillation-like diffusion is consistent with the number of dust particles that are hopping across the potential wells of the substrate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Emergent behavior of LaNiO 3 in short-periodic nickelate superlattices

Heterostructure engineering provides an efficient way to obtain several emergent phases of LaNiO 3 , as demonstrated in recent works. In this work, a new class of short periodic superlattices, consisting of LaNiO 3 and EuNiO 3 have been grown by pulsed laser interval deposition to investigate the effect of structural symmetry mismatch on the electronic and magnetic behaviors. Using synchrotron based soft and hard x-ray resonant scattering experiments, we have found that these heterostructures undergo simultaneous electronic and magnetic transitions. Most importantly, LaNiO 3 within these artificial structures exhibits a new antiferromagnetic, charge ordered insulating phase, which may be a potential candidate to achieve high temperature superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids

Triply periodic continuous morphologies (networks) arising as a result of the microphase separation in block copolymer melts have so far never been observed self-assembled in systems of particles with spherically symmetric interaction. Here, we report a molecular dynamics simulation where two simple one-component liquids form upon cooling an equilibrium network with the Fddd space group symmetry. This complexity reduction in the liquid network formation in terms of the particle geometry and the number of components evidences the generic nature of this class of phase transition suggesting opportunities for producing these structures in a variety of new systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure and dynamical properties of two-dimensional dusty plasmas on one-dimensional periodic substrates

In the presence of the substrate, various structural and dynamical properties of two-dimensional dusty plasma (2DDP) were investigated using Langevin dynamical simulations. This paper reviews a series of results of the structural and dynamical properties of 2DDP modified by one-dimensional periodic substrates (1DPSs) as follows. First, when the depth of the 1DPS increases gradually, it is found that the static structural order of 2DDP along each potential well of the 1DPS increases first, and then decreases gradually. When the width of the 1DPS increases gradually, the particle arrangement in each potential well of the 1DPS changes from one straight row gradually to two rows, including the stable zigzag structure. Second, when there are two rows in each potential well of the 1DPS, the phonon spectra are split into two branches, corresponding to the breathing and sloshing modes, respectively. In addition, due to the pure repulsion between dust particles, from the obtained phonon spectra, the sloshing wave propagates backward at small wave numbers. Third, the calculated mean-square displacement (MSD) shown that, at the intermediate timescale between the initial ballistic and final diffusive motions, the particle motion tends to be more subdiffusive while the depth of the 1DPS increases. While the width of the 1DPS increases gradually, the long-time diffusive motion first increases, then decreases, and finally increases again, exhibiting the oscillation-like diffusion, due to the stable zigzag structure. Finally, when an external direct-current driving force is applied on all particles of 2DDP, three different depinning phases are discovered, which are the pinned, disordered plastic flow, and moving ordered states, respectively, as the driving force increases from zero. In addition, the continuous/discontinuous property of the phase transition between these different depinning states is investigated, showing that the transition property is modulated by the depth of the applied 1DPS

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Reversible to irreversible transitions for cyclically driven particles on periodic obstacle arrays

Here, we examine the collective dynamics of disks moving through a square array of obstacles under cyclic square wave driving. Below a critical density, we find that the system organizes into a reversible state in which the disks return to the same positions at the end of every drive cycle. Above this density, the dynamics are irreversible and the disks do not return to the same positions after each cycle. The critical density depends strongly on the angle θ between the driving direction and a symmetry axis of the obstacle array, with the highest critical densities appearing at commensurate angles such as θ = 0° and θ = 45° and the lowest critical densities falling at θ = arctan (0.618), the inverse of the golden ratio, where the flow is the most degenerate. As the density increases, the number of cycles required to reach a reversible state grows as a power law with an exponent near ν = 1.36, similar to what is found in periodically driven colloidal and superconducting vortex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamical commensuration effect in a two-dimensional Yukawa solid modulated by periodic substrates

Transverse depinning dynamics of a periodic-square-substrate modulated two-dimensional dusty plasma solid driven by a constant force in the longitudinal direction are investigated using Langevin dynamical simulations. When the commensuration ratio (the number ratio of particles to substrate potential wells) is increased, there is a nonmonotonic variation of the critical transverse depinning force, and the local maxima and minima of the critical transverse depinning force precisely correspond to the dynamical commensurate and incommensurate conditions, respectively. Here, the dynamical commensuration effect is also clearly visible in the stable one-dimensional channel particle trajectories and the highly ordered structure, while both the particle trajectories and the structure are more disordered under the incommensurate conditions. The nonmonotonic variation of the critical transverse depinning force is attributed to the stability of the lattice structure at specific commensuration ratios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗