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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

QCD running couplings and effective charges

Here we discuss our present knowledge of $\alpha_s$, the fundamental running coupling or effective charge of Quantum Chromodynamics (QCD). A precise understanding of the running of $\alpha_s(Q^2) $ at high momentum transfer, $Q$, is necessary for any perturbative QCD calculation. Equally important, the behavior of $\alpha_s$} at low $Q^2$ in the nonperturbative QCD domain is critical for understanding strong interaction phenomena, including the emergence of mass and quark confinement. The behavior of $\alpha_s(Q^2)$ at all momentum transfers also provides a connection between perturbative and nonperturbative QCD phenomena, such as hadron spectroscopy and dynamics. We first sketch the origin of the QCD coupling, the reason why its magnitude depends on the scale at which hadronic phenomena are probed, and the resulting consequences for QCD phenomenology. We then summarize latest measurements in both the perturbative and nonperturbative domains. New theory developments include the derivation of the universal nonperturbative behavior of $\alpha_s(Q^2)$ from both the Dyson-Schwinger equations and light-front holography. We also describe theory advances for the calculation of gluon and quark Schwinger functions in the nonperturbative domain and the relation of these quantities to $\alpha_s$. We conclude by highlighting how the nonperturbative knowledge of $\alpha_s$ is now providing a parameter-free determination of hadron spectroscopy and structure, a central and long-sought goal of QCD studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Quantum Disordered State of Magnetic Charges in Nanoengineered Honeycomb Lattice

Abstract A quantum magnetic state due to magnetic charges is never observed, even though they are treated as quantum mechanical variables in theoretical calculations. Here, the occurrence of a novel quantum disordered state of magnetic charges in a nanoengineered magnetic honeycomb lattice of ultra‐small connecting elements is demonstrated. The experimental research, performed using spin resolved neutron scattering, reveals a massively degenerate ground state, comprised of low integer and energetically forbidden high integer magnetic charges, that manifests cooperative paramagnetism at low temperature. The system tends to preserve the degenerate configuration even under large magnetic field application. It exemplifies the robustness of disordered correlation of magnetic charges in a 2D honeycomb lattice. The realization of quantum disordered ground state elucidates the dominance of exchange energy, which is enabled due to the nanoscopic magnetic element size in nanoengineered honeycomb. Consequently, an archetypal platform is envisaged to study quantum mechanical phenomena due to emergent magnetic charges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Computational thermodynamics and its applications

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Natural optical activity as the origin of the large chiroptical properties in π-conjugated polymer thin films

Polymer thin films that emit and absorb circularly polarised light have been demonstrated with the promise of achieving important technological advances; from efficient, high-performance displays, to 3D imaging and all-organic spintronic devices. However, the origin of the large chiroptical effects in such films has, until now, remained elusive. We investigate the emergence of such phenomena in achiral polymers blended with a chiral small-molecule additive (1-aza[6]helicene) and intrinsically chiral-sidechain polymers using a combination of spectroscopic methods and structural probes. We show that – under conditions relevant for device fabrication – the large chiroptical effects are caused by magneto-electric coupling (natural optical activity), not structural chirality as previously assumed, and may occur because of local order in a cylinder blue phase-type organisation. This disruptive mechanistic insight into chiral polymer thin films will offer new approaches towards chiroptical materials development after almost three decades of research in this area.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Flat epitaxial quasi-1D phosphorene chains

The emergence of peculiar phenomena in 1D phosphorene chains (P chains) has been proposed in theoretical studies, notably the Stark and Seebeck effects, room temperature magnetism, and topological phase transitions. Attempts so far to fabricate P chains, using the top-down approach starting from a few layers of bulk black phosphorus, have failed to produce reliably precise control of P chains. We show that molecular beam epitaxy gives a controllable bottom-up approach to grow atomically thin, crystalline 1D flat P chains on a Ag(111) substrate. Scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory calculations reveal that the armchair-shaped chains are semiconducting with an intrinsic 1.80 ± 0.20 eV band gap. This could make these P chains an ideal material for opto-electronic devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Reconfigurable training and reservoir computing in an artificial spin-vortex ice via spin-wave fingerprinting

Strongly interacting artificial spin systems are moving beyond mimicking naturally occurring materials to emerge as versatile functional platforms, from reconfigurable magnonics to neuromorphic computing. Typically, artificial spin systems comprise nanomagnets with a single magnetization texture: collinear macrospins or chiral vortices. Here, by tuning nanoarray dimensions we have achieved macrospin–vortex bistability and demonstrated a four-state metamaterial spin system, the ‘artificial spin-vortex ice’ (ASVI). ASVI can host Ising-like macrospins with strong ice-like vertex interactions and weakly coupled vortices with low stray dipolar field. Vortices and macrospins exhibit starkly differing spin-wave spectra with analogue mode amplitude control and mode frequency shifts of Δf = 3.8 GHz. The enhanced bitextural microstate space gives rise to emergent physical memory phenomena, with ratchet-like vortex injection and history-dependent non-linear fading memory when driven through global magnetic field cycles. We employed spin-wave microstate fingerprinting for rapid, scalable readout of vortex and macrospin populations, and leveraged this for spin-wave reservoir computation. ASVI performs non-linear mapping transformations of diverse input and target signals in addition to chaotic time-series forecasting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Anisotropic 2D excitons unveiled in organic-inorganic quantum wells

Here we report that two-dimensional (2D) excitons arise from electron-hole confinement along one spatial dimension. Such excitations are often described in terms of Frenkel or Wannier limits according to the degree of exciton spatial localization and the surrounding dielectric environment. In hybrid material systems, such as the 2D perovskites, the complex underlying interactions lead to excitons of an intermediate nature, whose description lies somewhere between the two limits, and a better physical description is needed. Here, we explore the photophysics of a tuneable materials platform where covalently bonded metal-chalcogenide layers are spaced by organic ligands that provide confinement barriers for charge carriers in the inorganic layer. We consider self-assembled, layered bulk silver benzeneselenolate, [AgSePh] ∞ , and use a combination of transient absorption spectroscopy and ab initio GW plus Bethe-Salpeter equation calculations. We demonstrate that in this non-polar dielectric environment, strongly anisotropic excitons dominate the optical transitions of [AgSePh] ∞ . We find that the transient absorption measurements at room temperature can be understood in terms of low-lying excitons confined to the AgSe planes with in-plane anisotropy, featuring anisotropic absorption and emission. Finally, we present a pathway to control the exciton behaviour by changing the chalcogen in the material lattice. Our studies unveil unexpected excitonic anisotropies in an unexplored class of tuneable, yet air-stable, hybrid quantum wells, offering design principles for the engineering of an ordered, yet complex dielectric environment and its effect on the excitonic phenomena in such emerging materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Plasma physics in strong-field regimes: Theories and simulations

In strong electromagnetic fields, unique plasma phenomena and applications emerge whose description requires recently developed theories and simulations [Y. Shi, Ph.D. thesis, Princeton University (2018)]. In the classical regime, to quantify effects of strong magnetic fields on three-wave interactions, a convenient formula is derived by solving the fluid model to the second order in general geometry. As an application, magnetic resonances are exploited to mediate laser pulse compression, whereby higher intensity pulses can be produced in wider frequency ranges, as confirmed by particle-in-cell simulations. In even stronger fields, relativistic-quantum effects become important, and a plasma model based on scalar quantum electrodynamics (QED) is developed which unveils observable corrections to Faraday rotation and cyclotron absorption in strongly magnetized plasmas. Beyond the perturbative regime, lattice QED is extended as a numerical tool for plasma physics, using which the transition from wakefield acceleration to electron-positron pair production is captured when laser intensity exceeds the Schwinger threshold.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Field orientation dependent magnetic phases in the Weyl semimetal Co 3 ⁢Sn 2 ⁢S 2

Magnetism plays a key role in the emergence of topological phenomena in the Weyl semimetal Co 3 ⁢Sn 2 ⁢S 2 , which exhibits ferromagnetic interactions along the c-axis of the crystal and antiferromagnetic (AFM) interactions within the ab plane. Extensive studies on the temperature dependence of the magnetism with the magnetic field along the c-axis have uncovered a number of magnetic phases. Currently, the nature and origins of the reported magnetic phases are under debate. Here, in this work, we report on magnetic field orientation effects on the magnetism in Co 3 ⁢Sn 2 ⁢S 2 . The shape of the hysteresis loop of the Hall resistance at a fixed temperature is found to change from rectangular to bow tie-like as the magnetic field is tilted from the c-axis toward the ab plane, resembling that reported for magnetic fields along the c-axis as the temperature approaches the Curie temperature from below. Unlike their temperature-dependent counterparts, the newly observed bow tie-like hysteresis loops show exchange bias. Our results showcase the contribution of the in-plane AFM interactions to the magnetism in Co 3 ⁢Sn 2⁢ S 2 and demonstrate a new way to tune its magnetic phases. They also shed light on the temperature-dependent magnetic phases occurring in the magnetic field along the c-axis of the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A Review of Recent and Emerging Machine Learning Applications for Climate Variability and Weather Phenomena

Abstract Climate variability and weather phenomena can cause extremes and pose significant risk to society and ecosystems, making continued advances in our physical understanding of such events of utmost importance for regional and global security. Advances in machine learning (ML) have been leveraged for applications in climate variability and weather, empowering scientists to approach questions using big data in new ways. Growing interest across the scientific community in these areas has motivated coordination between the physical and computer science disciplines to further advance the state of the science and tackle pressing challenges. During a recently held workshop that had participants across academia, private industry, and research laboratories, it became clear that a comprehensive review of recent and emerging ML applications for climate variability and weather phenomena that can cause extremes was needed. This article aims to fulfill this need by discussing recent advances, challenges, and research priorities in the following topics: sources of predictability for modes of climate variability, feature detection, extreme weather and climate prediction and precursors, observation–model integration, downscaling, and bias correction. This article provides a review for domain scientists seeking to incorporate ML into their research. It also provides a review for those with some ML experience seeking to broaden their knowledge of ML applications for climate variability and weather.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Ferroelectric Switching of Pure Spin Polarization in Two-Dimensional Electron Gas

Two-dimensional electron gas (2DEG) created at compound interfaces can exhibit a broad range of exotic physical phenomena, including quantum Hall phase, emergent ferromagnetism, and superconductivity. Although electron spin plays key roles in these phenomena, the fundamental understanding and application prospects of such emergent interfacial states have been largely impeded by the lack of purely spin-polarized 2DEG. In this paper, by first-principles calculations of the multiferroic superlattice GeTe/MnTe, we find the ferroelectric polarization of GeTe is concurrent with the half-metallic 2DEG at interfaces. Remarkably, the pure spin polarization of the 2DEG can be created and annihilated by polarizing and depolarizing the ferroelectrics and can be switched (between pure spin-up and pure spin-down) by flipping the ferroelectric polarization. Given the electric-field amplification effect of ferroelectric electronics, we envision multiferroic superlattices could open up new opportunities for low-power, high-efficiency spintronic devices such as spin field-effect transistors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Zero-field Hall effect emerging from a non-Fermi liquid in a collinear antiferromagnet V 1/3 NbS 2

Magnetically intercalated transition metal dichalcogenides (TMDs) provide a versatile three-dimensional (3D) material platform to explore quantum phenomena and functionalities that emerge from an intricate interplay among magnetism, band structure, and electronic correlations. Here, we report the observation of a nearly magnetization-free anomalous Hall effect (AHE) accompanied by non-Fermi liquid (NFL) behavior and collinear antiferromagnetism (AFM) in V 1/3 NbS 2 . Our single-crystal neutron diffraction measurements identify a commensurate, collinear AFM order formed by intercalated V moments. In the magnetically ordered state, the spontaneous AHE is tenfold greater than expected from empirical scaling with magnetization, and this strongly enhanced AHE arises in the NFL regime that violates the quasiparticle picture. V 1/3 NbS 2 challenges the existing single-particle framework for understanding AHEs based on one-body Berry curvature and highlights the potential of magnetically intercalated TMDs to unveil new electronic functionalities where many-body correlations play a critical role.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structurally Frustrated Remeika Phases: Tolerance Factor and Non-Kramers’ Ion Effects

Quantum materials that are found on the verge of structural, magnetic, and electronic instabilities are deep reservoirs for exotic phenomena. Our criteria to study the reported Ln 5 Ru 6 Sn 18 (Ln = Gd, Tb) are guided by the tolerance factor for Remeika phases─a class of intermetallic compounds with the general formula A 3 M 4 X 13 (where A = rare-earth element, M = transition metal, and X = tetrel), which can be viewed as structural analogues of pseudoperovskites (4 × ABX 3 ), with one of the tetrel atoms occupying the A-site. We have grown single crystals, up to 0.5 cm on the largest facet, of Gd 5 Ru 6 Sn 18 (a = 13.8052(12) Å) and Tb 5 Ru 6 Sn 18 (a = 13.7825(9) Å), which we expect to be on the verge of a formation instability. Bulk magnetic, heat capacity, and electrical transport measurements reveal unusual behavior that originates from the trivalent Gd and Tb ions, with deviations from typical metallic behavior and magnetic ordering that is short-range or disrupted in some other way. Furthermore, to better understand these phenomena, single-crystal neutron diffraction is investigated, which reveals short-range correlations among the partially occupied Tb and Sn sublattices, with 3D-ΔPDF analysis supporting direction-dependent local order. Taken together, these measurements show the utility of using tolerance factors in identifying materials that are likely to exhibit complex phenomena and uncover environments where a formation instability may strongly impact emergent bulk magnetic and electronic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing ab initio emergence of nuclear rotation

Structural phenomena in nuclei, from shell structure and clustering to superfluidity and collective rotations and vibrations, reflect emergent degrees of freedom. Ab initio theory describes nuclei directly from a fully microscopic formulation. We can therefore look to ab initio theory as a means of exploring the emergence of effective degrees of freedom in nuclei. For the illustrative case of emergent rotational bands in the $Be$ isotopes, we establish an understanding of the underlying oscillator space and angular momentum (orbital and spin) structure. We consider no-core configuration interaction (NCCI) calculations for 7, 9, 11 Be with the Daejeon16 internucleon interaction. Although shell model or rotational degrees of freedom are not assumed in the ab initio theory, the NCCI results are suggestive of the emergence of effective shell model degrees of freedom (0$\hbar$ω and 2$\hbar$ω excitations) and LS-scheme rotational degrees of freedom, consistent with an Elliott–Wilsdon SU(3) description. Finally, these results provide some basic insight into the connection between emergent effective collective rotational and shell model degrees of freedom in these light nuclei and the underlying ab initio microscopic description.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

MULTI-MODAL global surveillance methodology for predictive and on-demand characterization of localized processes using cube satellite platforms and deep learning techniques

This paper presents the work completed towards the development of a multi-modal global surveillance methodology using cube satellite (CubeSat) platforms and novel data analysis techniques. A CubeSat system equipped with adequate sensors and data analytics capabilities can autonomously characterize various phenomena of interest on the Earth’s surface. CubeSats are advantageous over conventional satellites in certain remote monitoring applications because of their reduced construction costs (due to the availability of commercially-off-the-shelf components) and are easier to launch. The CubeSat surveillance system developed in this paper focused on phenomena of interest surrounding the nuclear fuel cycle in support of nuclear non-proliferation and emergency response. To observe the phenomena, a constellation of 3U and 6U CubeSats deployed from the ISS with adequate components was chosen. Four different sensor configurations were identified for remote sensing: panchromatic/multispectral in the visible and near-infrared spectrum, multispectral in infrared spectrum, hyperspectral in infrared spectrum, and multispectral in ultraviolet spectrum. While a panchromatic/multispectral sensor configuration has CubeSat flight heritage at the required spatial resolutions, the other three sensor types need future 3 development to meet signature and system requirements. Once each sensor onboard the CubeSat system collects data on a target of interest, the onboard computers would then apply the deep learning-based characterization methodology developed in this paper to identify phenomena. Four surrogate datasets containing representative simplified “images” were created for each sensor type to train the characterization methodology. A convolutional neural network was applied to each dataset and produced recall rates for the phenomena between 89.7% - 99.3% and precision rates between 92.3% - 99.9%. Each phenomenon’s presence probability from each network is then combined into a final characterization solution for a target area. This paper covers multiple interdisciplinary areas to develop the foundation for a CubeSat surveillance system focused on phenomena surrounding the nuclear fuel cycle.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts

Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here, in this work, we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena.

catalytic mechanisms↗
DOE OSTI2024

Anomalous Magnetoelectric Coupling in the Paramagnetic State of a Chiral and Polar Magnet

Abstract Chiral magnets are excellent platforms for studying intertwined spin, charge, orbit, and lattice degrees of freedom in solid‐state materials. In this work, the anomalous magnetoelectric behavior in a chiral magnet K 2 Co 2 (SO 4 ) 3 is demonstrated using comprehensive experimental probes. This material adopts a P 2 1 3 chiral cubic structure at room temperature. Based on the results of high‐resolution synchrotron X‐ray diffraction, this study shows that the low‐temperature (<130 K) crystal structure is a P 2 1 monoclinic phase, both polar and chiral. Magnetic and thermodynamic measurements reveal highly frustrated magnetic interactions and possible non‐collinear antiferromagnetic ordering at an extremely low temperature ≈0.6 K. Critically, anomalous magnetoelectric correlations are experimentally detected in its paramagnetic temperature regime, which can arise from the synergetic interplay between magnetoelastic and piezoelectric effects. These findings thus indicate that K 2 Co 2 (SO 4 ) 3 is a unique material, displaying multiple emergent structural and magnetic phenomena. This is attributed to both its overall crystallographic symmetry and the fact that its magnetic ions are located at low‐symmetry sites.

Xu, Xianghan↗