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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Systems and methods for vehicle propulsion recommendation

A method for providing a visual driving speed recommendation to an operator of a vehicle includes determining a current speed; determining a corresponding energy efficient speed; determining a higher corresponding less energy efficient speed; determining a first transition range between the corresponding energy efficient speed and the higher corresponding less energy efficient speed; and displaying, on a display, a display zone, the display zone comprising: a first indicator corresponding to the current speed; a first pattern corresponding to the corresponding energy efficient speed; a second pattern different from the first pattern and corresponding to the higher corresponding less energy efficient speed; and a first pattern range therebetween corresponding to the first transition range.

Poull, Claude P.↗
DOE OSTI2025

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

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

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A continuous metal-insulator transition driven by spin correlations

While Mott insulators induced by Coulomb interactions are a well-recognized class of metal-insulator transitions, insulators purely driven by spin correlations are much less common, as the reduced energy scale often invites competition from other degrees of freedom. Here, we demonstrate a clean example of a spin-correlation-driven metal-insulator transition in the all-in-all-out pyrochlore antiferromagnet Cd 2 Os 2 O 7 , where the lattice symmetry is preserved by the antiferromagnetism. After the antisymmetric linear magnetoresistance from conductive, ferromagnetic domain walls is removed experimentally, the bulk Hall coefficient reveals four Fermi surfaces of both electron and hole types, sequentially departing the Fermi level with decreasing temperature below the Néel temperature, T N = 227 K. In Cd 2 Os 2 O 7 , the charge gap of a continuous metal-insulator transition opens only at T ~ 10 K << T N . The insulating mechanism parallels the Slater picture, but without a folded Brillouin zone, and contrasts sharply with Mott insulators and spin density waves, where the electronic gap opens above and at T N , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evidence of short chains in liquid sulfur

High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S 8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature T λ , associated with the break-up of S 8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded “interstitial atoms,” with an average coordination number of 0.20 ± 0.005, are also observed in the so-called “forbidden zone” between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. Furthermore, the existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S 8 -ring to chain transition, as proposed by recent molecular dynamics simulations.

Chemical bonding↗
DOE OSTI2021

A theory of localized excitations in supercooled liquids

Here, a new connection between the structure and dynamics in glass-forming liquids is presented. We show how the origin of spatially localized excitations, as defined by the dynamical facilitation (DF) theory, can be understood from a structure-based framework. This framework is constructed by associating excitation events in the DF theory to hopping events between energy minima in the potential energy landscape (PEL). By reducing the PEL to an equal energy well picture and applying a harmonic approximation, we develop a field theory to describe elastic fluctuations about inherent states, which are energy minimizing configurations of the PEL. We model an excitation as a shear transformation zone (STZ) inducing a localized pure shear deformation onto an inherent state. We connect STZs to T1 transition events that break the elastic bonds holding the local structure of an inherent state. A formula for the excitation energy barrier, denoted as J σ , is obtained as a function of inherent-state elastic moduli and the radial distribution function. The energy barrier from the current theory is compared to the one predicted by the DF theory where good agreement is found in various two-dimensional continuous poly-disperse atomistic models of glass formers. These results strengthen the role of structure and elasticity in driving glassy dynamics through the creation and relaxation of localized excitations.

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

Capacity Expansion Planning for LA Basin: the Role of Energy Storage

The paper evaluates the deployment of energy storage to support equitable energy outcomes and the clean energy transition in the Los Angeles Basin (LAB). The deployment of energy storage is considered in a 10 zone capacity expansion planning model from 2022-2045. The model is based on the California Public Utility Commission’s 7 zone RESOLVE model but has been modified to give greater spatial granularity in the LAB area by addig 3 new zones representing the Eastern Los Angeles, Western Los Angeles and the El Nido subzones. Three different scenarios are studied in this work; a base case with no natural gas retirements in the LAB, and two cases exploring extreme natural gas retirements, where the 8GW of natural gas belonging to the LAB are retired by 2045. Study results indicate that storage can play a significant role in helping the LAB meeting its energy requirements. However, when considering extreme retirement scenarios, either new generation (such as solar) or capacity (such as new import capacity via transmission lines) will likely be needed to serve projected system loads.

Maloney, Patrick R.↗
DOE OSTI2020

River Dynamics Control Transit Time Distributions and Biogeochemical Reactions in a Dam-Regulated River Corridor

Residence Time Distributions (RTDs) exert an important control on biogeochemical translation in the hydrological systems. Previous tracer studies have revealed that RTDs often followed time-invariant exponential, lognormal, or heavy-tailed RTDs that have power-law behavior for long tails in headwater or low-order streams. However, there is a recognition that RTDs can be more complicated and time-variable in response to dynamic hydrological forcing. Here, we use particle tracking to estimate RTDs along the Hanford Reach of the Columbia River and to quantify the influences of river stage fluctuations. Particle tracking is conducted using the velocity field from high-resolution 3D groundwater flow simulations. The effects of hydrological forcing on the residence time distribution were evaluated by varying river flow boundary conditions and releasing particles in different time windows. Our results revealed that dynamic stage fluctuations created rapidly changing losing-gaining conditions in the river and led to highly transient RTDs, which contributes to multiple modes of RTDs. Dam-induced high-frequency (sub-daily) flow variation contributes to the short-time (sub-daily) component of the RTDs. Deviation of the reactant consumption under the single-mode assumption compared to the multimodal RTDs is relatively small (~5%) and appears when the Damköhler number was close to one.More specifically, high-frequency (daily) dam-induced stage variations have higher impacts on biogeochemical reactions with faster reaction rate, and can potentially increase the reactant consumption by 26.68%. Based on these findings, we suggest that current river basin models could be improved by including bank storage and more complex RTDs influenced by both short and long term river stage fluctuations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantum-Confined Lifshitz Transition on Weyl Semimetal T d -MoTe 2

Adsorption of alkali atoms onto material surfaces is widely utilized for controlling electronic properties and is particularly effective for two-dimensional materials. While tuning the chemical potential and band gap and creating quantum-confined states are well established for alkali adsorption on semiconductors, the effects on semimetallic systems remain largely elusive. Here, utilizing angle-resolved photoemission spectroscopy measurements and density functional theory calculations, we disclose the creation of two-dimensional electron gas and the quantum-confined Lifshitz transition at the surface of a Weyl semimetal T d -MoTe 2 by potassium adsorption. Electrons from potassium adatoms are shown to be transferred mainly to the lowest unoccupied band within the gapped part of the Brillouin zone, which, in turn, induces strong surface band bending and quantum confinement in the topmost layer. The quantum-confined topmost layer evolves from a semimetal to a strong metal with a Lifshitz transition departing substantially from the bulk band. The present finding and its underlying mechanism can be exploited for the creation of electronic heterojunctions in van der Waals semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The roles of yield strength mismatch, interface strength, and plastic strain gradients in fatigue crack growth across interfaces

An irreversible cohesive zone model was used to understand how plastic strain gradients and yield strength mismatches affect fatigue crack growth across bi-material and multilayer interfaces for a range of interface strengths. Parametric studies identified regimes of penetration through the interface, deflection into the interface, and a transition where cracks extend on both paths. Plastic strain gradients strongly influence the transition regime, and a yield strength mismatch is necessary to cause deflection. For crack growth across an interlayer, interactions between the interfaces occur when the crack-tip plastic zone spans the interlayer. Plastic strain gradients promote penetration through the interlayer.

42 ENGINEERING↗
DOE OSTI2020

Characterization of multi-regime reaction zones in a piloted inhomogeneous jet flame with local extinction

In this study, gradient free regime identification (GFRI) is applied to 1D Raman/Rayleigh/LIF measurements of temperature and major species from the intermediate velocity case of the Sydney piloted inhomogeneous jet flame series to better understand the structure of reaction zones and the downstream evolution of multi-regime characteristics. The GFRI approach allows local reaction zones to be detected and characterized as premixed, dominantly premixed, multi-regime, dominantly non-premixed, or non-premixed flame structures, based on flame markers (mixture fraction, chemical mode, and heat release rate) derived from the experimental data. The statistics of chemical mode zero-crossings, which mark premixed reaction zones, and the relative populations of flame structures are shown to be sensitive to the state of mixing in the near field of the flame and to the level of local extinction farther downstream. Multi-regime structures, where premixed and non-premixed reaction zones occur in close proximity and both contribute to overall heat release, account for nearly half the total population at streamwise locations within the first several jet diameters. There is a rapid transition within the near field whereby the relative population of non-premixed and dominantly non-premixed structures grows from 0.05 to nearly 0.5, and the population of premixed and dominantly premixed structures decreases correspondingly as fluid entering the reaction zone becomes progressively fuel-rich. Local extinction and re-ignition bring a resurgence in premixed-type structures, many of which occur at fuel-lean conditions. There are also modest populations of multi-regime structures, having chemical mode zero-crossings at lean conditions, which would not exist in a fully burning jet flame.

42 ENGINEERING↗
DOE OSTI2020

Characterization of Radiation Effects and Ion Tracks with Spallation Neutron Probes

Swift heavy ions are typically defined as high-mass charged particles of kinetic energy above ~1 MeV per nucleon (MeV/u). In this regime, the energy deposition of the ions is dominated by electronic stopping, and each individual ion may induce a linear trail of damage with a width of a few nanometers and a length of several tens of micrometers or more. During the last decade, ion tracks and other radiation effects induced by swift heavy ions have been studied in a wide range of materials for basic research, as well as for a wide variety of applications. The interactions of swift heavy ions with matter are significantly different from those induced by lower energy ions (keV-MeV), where atoms are directly displaced from their lattice sites via elastic collisions. In contrast, swift ions (MeV-GeV) transfer their kinetic energy to the electrons of the target, inducing ionization and initiating a cascade of secondary electrons that quickly spreads radially. The extremely high energy densities (up to tens of eV/atom) along the ion path lead to a confined plasma-like state that is dissipated through electron–phonon coupling to the lattice. Further, subsequent rapid transitions through equilibrium and non-equilibrium states trigger complex structural modifications within a highly localized nanoscale damage zone, forming ion tracks in materials ion tracks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Proximate spin liquid and fractionalization in the triangular antiferromagnet KYbSe 2

The Heisenberg triangular-lattice quantum spin liquid and its phase transitions to nearby magnetic orders have received much theoretical attention, but clear experimental manifestations of these states are rare. Here we demonstrate that a spin-half delafossite material, namely, KYbSe 2 , shows close proximity to the triangular-lattice Heisenberg quantum spin liquid. Using neutron scattering, we identify a diffuse continuum with a sharp lower bound within the measured spectra. Applying entanglement witnesses to the data indicates multipartite entanglement spread between its neighbours, and an analysis of its magnetic-exchange couplings reveals close proximity to the theoretical quantum spin-liquid phase. The key features of the data are reproduced by Schwinger boson theory and tensor network calculations with a substantial next-nearest-neighbour coupling. The strength of the dynamical structure factor at the Brillouin-zone K point shows a scaling collapse down to 0.3 K, indicating the existence of a second-order quantum phase transition. Finally, comparing this with previous theoretical work suggests that the proximate phase at a larger next-nearest-neighbour coupling is a gapped $\mathbb{Z}_{2}$ spin liquid, resolving a long-debated issue. Similar content being viewed by others

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Mapping the unoccupied state dispersions in Ta 2 NiSe 5 with resonant inelastic x-ray scattering

The transition metal chalcogenide Ta 2 NiSe 5 undergoes a second-order phase transition at T c = 328 K involving a small lattice distortion. Below T c , a band gap at the center of its Brillouin zone increases up to about 0.35 eV. In this work, we study the electronic structure of Ta 2 NiSe 5 in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ni L 3 -edge. In addition to a weak fluorescence response, we observe a collection of intense Raman-like peaks that we attribute to electron-hole excitations. Using density functional theory calculations of its electronic band structure, we identify the main Raman-like peaks as interband transitions between valence and conduction bands. Further, by performing angle-dependent RIXS measurements, we uncover the dispersion of these electron-hole excitations that allows us to extract the low-energy boundary of the electron-hole continuum. From the dispersion of the valence band measured by angle-resolved photoemission spectroscopy, we derive the effective mass of the lowest unoccupied conduction band.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unified cohesive zone model (UCZM) for fracturing and fragmenting solids

Here, a Unified Cohesive Zone Model (UCZM), which inherits most of the advantages while overcoming the shortcomings of existing Cohesive Zone Models (CZMs), is proposed. Similar to the traditional extrinsic CZM approach, UCZM dynamically inserts the cohesive elements into the system based on local material states (e.g., stress, strain). However, the transition from continua to discontinua is smoothly achieved, thereby eliminating the “time-discontinuous” issue seen in the extrinsic CZM. Moreover, within the novel UCZM framework, the point of transition from continua to discontinua is controllable through the introduction of crack initialization criteria. As a result, the UCZM allows any material models (e.g., elastic, plastic, damage models) for continuum solids and for discrete fracture behavior to work together. In essence, both an enhanced extrinsic cohesive zone model and an intrinsic cohesive zone model can be represented by the proposed unified model. The proposed UCZM has been verified through different numerical examples. The work demonstrates that the UCZM is a highly effective approach for modeling fracture and fragmentation processes in solids.

42 ENGINEERING↗
DOE OSTI2022

Interlayer magnetophononic coupling in MnBi2Te4

Abstract The emergence of magnetism in quantum materials creates a platform to realize spin-based applications in spintronics, magnetic memory, and quantum information science. A key to unlocking new functionalities in these materials is the discovery of tunable coupling between spins and other microscopic degrees of freedom. We present evidence for interlayer magnetophononic coupling in the layered magnetic topological insulator MnBi 2 Te 4 . Employing magneto-Raman spectroscopy, we observe anomalies in phonon scattering intensities across magnetic field-driven phase transitions, despite the absence of discernible static structural changes. This behavior is a consequence of a magnetophononic wave-mixing process that allows for the excitation of zone-boundary phonons that are otherwise ‘forbidden’ by momentum conservation. Our microscopic model based on density functional theory calculations reveals that this phenomenon can be attributed to phonons modulating the interlayer exchange coupling. Moreover, signatures of magnetophononic coupling are also observed in the time domain through the ultrafast excitation and detection of coherent phonons across magnetic transitions. In light of the intimate connection between magnetism and topology in MnBi 2 Te 4 , the magnetophononic coupling represents an important step towards coherent on-demand manipulation of magnetic topological phases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides

Here, we perform a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron–phonon coupling, 43 compounds are revealed to show electron–phonon coupling strength higher than that of MgB 2 . An anticorrelation between the energetic stability and electron–phonon coupling strength is identified. We suggest two phases, i.e., Li 3 ZrB 8 and Ca 3 YB 8 , to be synthesized, which show reasonable energetic stability and superconducting critical temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Intrinsic orbital and spin Hall effects in monolayer transition metal dichalcogenides

The orbital Hall effect (OHE) is the phenomenon of transverse flow of orbital moment in the presence of an applied electric field. Solids with broken inversion symmetry are expected to exhibit a strong OHE due to the presence of an intrinsic orbital moment at individual momentum points in the Brillouin zone, which in the presence of an applied electric field flows in different directions causing a net orbital Hall current. Here we provide a comprehensive understanding of the effect and its tunability in the monolayer two-dimensional (2D) transition metal dichalcogenides (TMDCs). Both metallic and insulating TMDCs are investigated from full density-functional calculations and effective d-band tight-binding models, as well as a minimal four-band model for the valley points that captures the key physics of the system. For the tuning of the OHE, we examine the role of hole doping as well as the change in the band parameters, which, e.g., can be controlled by strain.We demonstrate that the OHE is a more fundamental effect than the spin Hall effect (SHE), with the momentum-space orbital moments inducing a spin moment in the presence of the spin-orbit coupling, leading to the SHE. The physics of the OHE, described here, is relevant for 2D materials with broken inversion symmetry in general, even beyond the TMDCs, providing a broad platform for future research.

2D materials↗
DOE OSTI2020

Phonon spectrum of underdoped HgBa 2 CuO 4+δ investigated by neutron scattering

The cuprates exhibit a prominent charge-density-wave (CDW) instability with a wave vector along [100], i.e., the Cu-O bond direction. Whereas CDW order is most prominent at moderate doping and low temperature, there exists increasing evidence for dynamic charge correlations throughout a large portion of the temperature-doping phase diagram. In particular, the signatures of incipient charge order have been observed as phonon softening and/or broadening near the CDW wave vector approximately halfway through the Brillouin zone. Most of this work is focused on moderately doped cuprates, for which the CDW order is robust, or on optimally doped samples, for which the superconducting transition temperature (T c ) attains its maximum. Here we present a time-of-flight neutron scattering study of phonons in simple-tetragonal HgBa 2 CuO 4+δ (T c = 55 K) at a low doping level where prior work showed the CDW order to be weak. We employ and showcase a new software-based technique that mines a large number of measured Brillouin zones for useful data in order to improve accuracy and counting statistics. Density-functional theory has not provided an accurate description of phonons in HgBa2CuO4+δ, yet we find the right set of parameters to qualitatively reproduce the data. The notable exception is a dispersion minimum in the longitudinal Cu-O bond-stretching branch along [100]. Here, this discrepancy suggests that, while CDW order is weak, there exist significant dynamic charge correlations in the optic phonon range at low doping, near the edge of the superconducting dome.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗