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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Changes in the microstructure and mechanical properties of additively manufactured AlSi10Mg alloy after exposure to elevated temperatures

Highlights: • Elevated temperatures above 120 °C brought changes to the AM AlSi10Mg alloy. • A maximum hardness state obtained at 160 °C/5 h was thoroughly tested. • Hardness increased by 15% and TYS by 5%, but elongation dropped by 60%. • Pure Si precipitates were responsible for the observed changes. - Abstract: The additive manufacture (AM) of the AlSi10Mg alloy has become the subject of considerable attention, especially for production of complex parts in engines. Because such parts can be exposed to elevated temperatures during operation, material stability is very important, but as yet little is known about it in relation to AM. Here, we studied changes of the AlSi10Mg alloy produced by selective laser melting (SLM) after its exposure to temperatures between 120 and 180 °C. At each temperature, hardness evolution was measured, with hardness increasing over time. The maximum hardness state obtained at 160 °C was selected for further studies comprising microstructural analysis by scanning and transmission electron microscopy, chemical composition analysis and mechanical properties assessment. Transmission microscopy revealed nano-scale acicular precipitates that caused a slight increase in the yield strength of the alloy together with a significant drop in elongation. Electron energy loss spectroscopy (EELS) and energy dispersive spectroscopy (EDS) showed that the precipitates surprisingly consisted of pure Si. To provide a comparison, conventional regimes of heat treatment (stress-relief and T6) were applied. Despite a considerable loss in mechanical performance, thermal instability was no longer observed. Overall, our results indicate that operating temperatures are a key factor in ensuring the smooth operation of AM parts of the AlSi10Mg alloy. In respect to that, we offer recommendations for their industrial use.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Neutrino emission, equation of state and the role of strong gravity

Neutron-star mergers are interesting for several reasons: they are proposed as the progenitors of short gamma-ray bursts, they have been speculated to be a site for the synthesis of heavy elements, and they emit gravitational waves possibly detectable at terrestrial facilities. The understanding of the merger process, from the pre-merger stage to the final compact object-accreting system involves detailed knowledge of numerical relativity and nuclear physics. In particular, key ingredients for the evolution of the merger are neutrino physics and the matter equation of state. We present some aspects of neutrino emission from binary neutron star mergers showing the impact that the equation of state has on neutrinos and discuss some spectral quantities relevant to their detection such as energies and luminosities far from the source.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Finite-Time Teleportation Phase Transition in Random Quantum Circuits

How long does it take to entangle two distant qubits in a quantum circuit evolved by generic unitary dynamics? Here, we show that if the time evolution is followed by measurements of all but two infinitely separated test qubits, then the entanglement between them can undergo a phase transition and become nonzero at a finite critical time t c . The fidelity of teleporting a quantum state from an input qubit to an infinitely distant output qubit shows the same critical onset. Specifically, these finite-time transitions occur in short-range interacting two-dimensional random unitary circuits and in sufficiently long-range interacting one-dimensional circuits. The phase transition is understood by mapping the random continuous-time evolution to a finite-temperature thermal state of an effective spin Hamiltonian, where the inverse temperature equals the evolution time in the circuit. In this framework, the entanglement between two distant qubits at times t > t c corresponds to the emergence of long-range ferromagnetic spin correlations below the critical temperature. We verify these predictions using numerical simulation of Clifford circuits and propose potential realizations in existing platforms for quantum simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Rational Design of Graphene-Supported Single Atom Catalysts for Hydrogen Evolution Reaction

The proper choice of nonprecious transition metals as single atom catalysts (SACs) remains unclear for designing highly efficient electrocatalysts for hydrogen evolution reaction (HER). In this article, reported is an activity correlation with catalysts, electronic structure, in order to clarify the origin of reactivity for a series of transition metals supported on nitrogen-doped graphene as SACs for HER by a combination of density functional theory calculations and electrochemical measurements. Only few of the transition metals (e.g., Co, Cr, Fe, Rh, and V) as SACs show good catalytic activity toward HER as their Gibbs free energies are varied between the range of -0.20 to 0.30 eV but among which Co-SAC exhibits the highest electrochemical activity at 0.13 eV. Electronic structure studies show that the energy states of active valence d z 2 orbitals and their resulting antibonding state determine the catalytic activity for HER. The fact that the antibonding state orbital is neither completely empty nor fully filled in the case of Co-SAC is the main reason for its ideal hydrogen adsorption energy. Moreover, the electrochemical measurement shows that Co-SAC exhibits a superior hydrogen evolution activity over Ni-SAC and W-SAC, confirming the theoretical calculation. Lastly, this systematic study gives a fundamental understanding about the design of highly efficient SACs for HER.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topology and ground state control in open-shell donor-acceptor conjugated polymers

Donor-acceptor (DA) conjugated polymers (CPs) with narrow bandgaps and open-shell (diradical) character represent an emerging class of materials whose rich behavior emanates from their collective electronic properties and diminished electron pairing. However, the structural and electronic heterogeneities that define these materials complicate bandgap control at low energies and connections linking topology, exchange interactions, and (opto)electronic functionality remain nascent. To address these challenges, we demonstrate structurally rigid and strongly π-conjugated copolymers comprised of a solubilizing thiadiazoloquinoxaline acceptor and cyclopenta[2,1-b:3,4-b']dithiophene or dithieno[3,2-b:2',3'-d]thiophene donors. Atom-specific substitution modulates local aromatic character within the donor resulting in dramatic differences in structural, physicochemical, electronic, and magnetic properties of the polymers. These long-range π-mediated interactions facilitate control between low-spin aromatic and high-spin quinoidal forms. This work provides a strategy to understand the evolution of the electronic structure within DA CPs, control the ground state spin multiplicity, tune spin-spin interactions, and articulate the emergence of their novel properties.

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

Anisotropic electron damping and energy gap in Bi 2 ⁢Sr 2 ⁢CaCu 2 ⁢O 8+𝛿

The many-body electron-electron interaction in cuprates causes broadening of the electronic bands in 𝒌 space, leading to a deviation from the standard Fermi liquid. While a 𝒌-dependent anisotropic electronic scattering (𝒌-DAES) has been assessed by photoemission, its fingerprint in 𝑸 space has been scarcely considered. Here, we explore the 𝑸-dependent electron dynamics in optimally doped Bi 2⁢ Sr 2 ⁢CaCu 2 ⁢O 8+𝛿 through the evolution of low-energy charge excitations as measured by resonant inelastic x-ray scattering (RIXS). In the normal state, the RIXS spectra display a continuum of excitations down to 0 meV, while the superconducting state features a spectral weight suppression below 80 meV without any enhancement at higher energies. To interpret the energy and 𝑸 evolution of our data, we introduce a phenomenological expression of the charge susceptibility by including the 𝒌-DAES. We show that only the charge susceptibility with 𝒌-DAES captures the RIXS data, highlighting the importance of 𝒌-DAES when describing the 𝑸 dependence of charge excitations from 0 to a few eV scale. Furthermore, we also find that the inclusion of 𝒌-DAES is essential when quantitative parameters such as the electronic energy gap are extracted from RIXS data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The future evolution of energy-water-agriculture interconnectivity across the US

Abstract Energy, water, and agricultural resources across the globe are highly interconnected. This interconnectivity poses science challenges, such as understanding and modeling interconnections, as well as practical challenges, such as efficiently managing interdependent resource systems. Using the US as an example, this study seeks to define and explore how interconnectivity evolves over space and time under a range of influences. Concepts from graph theory and input–output analysis are used to visualize and quantify key intersectoral linkages using two new indices: the ‘Interconnectivity Magnitude Index’ and the ‘Interconnectivity Spread Index’. Using the Global Change Analysis Model (GCAM-USA), we explore the future evolution of these indices under four scenarios that explore a range of forces, including socioeconomic and technological change. Analysis is conducted at both national and state level spatial scales from 2015 to 2100. Results from a Reference scenario show that resource interconnectivity in the US is primarily driven by water use amongst different sectors, while changes in interconnectivity are driven by a decoupling of the water and electricity systems, as power plants become more water-efficient over time. High population and GDP growth results in relatively more decoupling of sectors, as a larger share of water and energy is used outside of interconnected sector feedback loops. Lower socioeconomic growth results in the opposite trend. Transitioning to a low-carbon economy increases interconnectivity because of the expansion of purpose-grown biomass, which strengthens the connections between water and energy. The results highlight that while some regions may experience similar sectoral stress projections, the composition of the intersectoral connectivity leading to that sectoral stress may call for distinctly different multi-sector co-management strategies. The methodology we introduce here can be applied in diverse geographical and sectoral contexts to enable better understanding of where, when, and how coupling or decoupling between sectors could evolve and be better managed.

Khan, Zarrar (ORCID:0000000281478553)↗
DOE OSTI2019

Interfacial Engineering of W 2 N/WC Heterostructures Derived from Solid‐State Synthesis: A Highly Efficient Trifunctional Electrocatalyst for ORR, OER, and HER

Abstract To meet the practical demand of overall water splitting and regenerative metal–air batteries, highly efficient, low‐cost, and durable electrocatalysts for the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) are required to displace noble metal catalysts. In this work, a facile solid‐state synthesis strategy is developed to construct the interfacial engineering of W 2 N/WC heterostructures, in which abundant interfaces are formed. Under high temperature (800 °C), volatile CN x species from dicyanodiamide are trapped by WO 3 nanorods, followed by simultaneous nitridation and carbonization, to form W 2 N/WC heterostructure catalysts. The resultant W 2 N/WC heterostructure catalysts exhibit an efficient and stable electrocatalytic performance toward the ORR, OER, and HER, including a half‐wave potential of 0.81 V (ORR) and a low overpotential at 10 mA cm −2 for the OER (320 mV) and HER (148.5 mV). Furthermore, a W 2 N/WC‐based Zn–air battery shows outstanding high power density (172 mW cm −2 ). Density functional theory and X‐ray absorption fine structure analysis computations reveal that W 2 N/WC interfaces synergistically facilitate transport and separation of charge, thus accelerating the electrochemical ORR, OER, and HER. This work paves a novel avenue for constructing efficient and low‐cost electrocatalysts for electrochemical energy devices.

Diao, Jinxiang↗
DOE OSTI2022

The alignment between brightest cluster galaxies and host clusters

The alignment between the brightest cluster galaxies (BCGs) and host clusters can reveal the mystery of the formation and evolution of galaxy clusters. We measure cluster orientations in optical based on the projected distribution of member galaxies and in X-ray by fitting the morphology of intracluster medium (ICM). Cluster orientations determined in the two wavelengths are generally consistent. The orientation alignment between BCGs and host clusters is confirmed and more significant than in previous works. We find that BCGs are more aligned with cluster orientations measured in X-ray than those from optical data. Clusters with a brighter BCG generally show a stronger alignment. We argue that the detected redshift evolution of the alignment is probably caused by observational bias rather than intrinsic evolution. The alignment is not related to the ellipticity of BCGs, and the richness, ellipticity, and dynamical state of host clusters. As a result, the strong alignment between BCGs and the morphology of ICMs may be the consequence of the co-evolution between the central massive galaxy and host clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Improving Schrödinger Equation Implementations with Gray Code for Adiabatic Quantum Computers

We reformulate the continuous-space Schrödinger equation in terms of spin Hamiltonians. For the kinetic energy operator, the critical concept facilitating the reduction in model complexity is the idea of position encoding. A binary encoding of position produces a spin-1/2 Heisenberg-like model and yields exponential improvement in space complexity when compared to classical computing. Encoding with a binary reflected Gray code (BRGC), and a Hamming-distance-2 Gray code (H2GC) reduces the model complexity down to the 𝑋⁢𝑍 and transverse Ising model, respectively. For 𝐴 qubits BRGC yields 2 𝐴 positions and is reduced to its 2-local form with O⁡(𝐴) ancillary qubits. H2GC yields 2 𝐴/2+1 positions with O⁡(𝐴 2 ) three-local penalty terms. We also identify the bijective mapping between diagonal unitaries and the Walsh series, producing the mapping of any real potential to a series of 𝑘 -local Ising models through the fast Walsh transform. Finally, in a finite volume, we provide some numerical evidence to support the claim that the total time needed for adiabatic evolution is protected by the infrared cutoff of the system. As a result, initial state preparation from a free-field wave function to an interacting system is expected to exhibit polynomial time complexity with volume and constant scaling with respect to lattice discretization for all encodings. For H2GC, if the evolution starts with the transverse Hamiltonian due to hardware restrictions, then penalties are dynamically introduced such that the low-lying spectrum reproduces the energy levels of the Laplacian. The adiabatic evolution of the penalty Hamiltonian is therefore sensitive to the ultraviolet scale. It is expected to exhibit polynomial time complexity with lattice discretization, or exponential time complexity with respect to the number of qubits given a fixed volume.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

WHOLESCALE: Coordinates of wells at San Emidio, Nevada

This dataset includes position coordinates and elevation information for wells at the WHOLESCALE San Emidio project location. Well positions in the attached file are characterized by UTM coordinates (Easting, Northing) in meters, and WHOLESCALE coordinates (Easting, Northing) relative in meters from a chosen reference point. The elevation of the top and bottom of open intervals within each well (representing locations of perforated or open-hole sections) are measured in meters (positive) above WGS84 geoid (mean sea level). The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Fast pseudorandom quantum state generators via inflationary quantum gates

Abstract We propose a mechanism for reaching pseudorandom quantum states, computationally indistinguishable from Haar random, with shallow log-ndepth quantum circuits, wherenis the number of qudits. We argue that$$\log n$$ log n depth 2-qubit-gate-based generic random quantum circuits that are claimed to provide a lower bound on the speed of information scrambling, cannot produce computationally pseudorandom quantum states. This conclusion is connected with the presence of polynomial (inn) tails in the stay probability of short Pauli strings that survive evolution through such shallow circuits. We show, however, that stay-probability-tails can be eliminated and pseudorandom quantum states can be accomplished with shallow$$\log n$$ log n depth circuits built from a special universal family of “inflationary” quantum (IQ) gates. We prove that IQ-gates cannot be implemented with 2-qubit gates, but can be realized either as a subset of 2-qudit-gates inU(d 2 ) withd ≥ 3 anddprime, or as special 3-qubit gates.

Physics↗
DOE OSTI2015

Correlation functions from a unified variational principle: Trial Lie groups

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Dynamic experiments to study the α - ε phase transition in cerium

The ability to understand and predict the response of matter at extreme conditions requires knowledge of a material’s equation-of-state including the location of phase boundaries, transition kinetics, and the evolution of material strength. Cerium is a material with a complex phase diagram that continues to attract significant scientific interest. Recent dynamic experiments have provided information on the low-pressure γ–α phase transition, sound speed, and Hugoniot data for the higher-pressure α phase, as well as the incipient shock melt transition. Despite these efforts, there are still regions of the phase diagram that are largely unexplored dynamically, including the high-pressure region below the melt boundary. Along a room temperature isotherm, diamond anvil cell data report a transition to the ϵ phase between 13 and 17 GPa. At higher temperatures, similar diamond anvil cell data show significant disagreement regarding the existence, location, and slope of the ϵ-phase boundary. In this work, double-shock loading was used to access the α–ϵ region of the phase diagram to obtain equation-of-state information and to determine the location of the ϵ-phase boundary for shock loading.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Tough Errors are no Match (TEAM): Optimizing the Quantum Compiler for Noise Resilience

This project builds toward a comprehensive error-mitigating toolkit that makes quantum programming more robust and adaptive to the noisy, resource-limited nature of today’s quantum hardware. To that end, it integrates established error-mitigation methods — such as zero-noise extrapolation and dynamical decoupling — directly into compiler infrastructures. These techniques will be packaged as modules that can automatically adjust and combine based on performance analysis, enabling compilers to explore large design spaces and produce optimized, low-noise quantum programs with minimal manual intervention. In parallel, this project also explores new approaches to analog quantum programming or quantum simulation, and has developed the programming language SimuQ which treats quantum Hamiltonian evolution as the central object.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Discharge Rate‐Driven Li 2 O 2 Growth Exhibits Unconventional Morphology Trends in Solid‐State Li‐O 2 Batteries

Solid-state lithium oxygen batteries (LOBs) are known for their enhanced safety, higher electrochemical stability, and improved energy density compared to liquid-state LOBs. However, the investigation of solid-state LOBs is limited with little understanding of their discharge and charge processes. In this work, a polymer-based solid-state LOB is used to investigate the effect of discharge rate on lithium peroxide (Li 2 O 2 ) formation, the oxygen evolution reaction (OER), and cycle performance. Notably, we observe a counterintuitive trend: Li 2 O 2 particle size increases with increasing discharge current density, in contrast to liquid systems. This behavior arises from inherent space charge layers that restrict Li⁺ transport under high current, and spatially heterogeneous active sites at the solid electrolyte–cathode interface, directly evidenced by small angle X-ray scattering (SAXS), which govern nucleation accessibility and promote site-selective Li 2 O 2 growth. Furthermore, higher current densities improve ORR and OER efficiency but accelerate anode degradation, while lower currents promote side reactions. These opposing effects result in a trade-off that defines an optimal discharge rate (0.1 mA cm -2 ) for maximizing cycle life. This study provides a new mechanistic perspective on discharge-driven processes in solid-state LOBs and offers practical guidelines for performance optimization in future high-energy battery systems.

Discharge current density↗
DOE OSTI2016

THE PROPERTIES OF HEAVY ELEMENTS IN GIANT PLANET ENVELOPES

The core-accretion model for giant planet formation suggests a two-layer picture for the initial structure of Jovian planets, with heavy elements in a dense core and a thick H–He envelope. Late planetesimal accretion and core erosion could potentially enrich the H–He envelope in heavy elements, which is supported by the threefold solar metallicity that was measured in Jupiter’s atmosphere by the Galileo entry probe. In order to reproduce the observed gravitational moments of Jupiter and Saturn, models for their interiors include heavy elements, Z , in various proportions. However, their effect on the equation of state of the hydrogen–helium mixtures has not been investigated beyond the ideal mixing approximation. In this article, we report results from ab initio simulations of fully interacting H–He– Z mixtures in order to characterize their equation of state and to analyze possible consequences for the interior structure and evolution of giant planets. Considering C, N, O, Si, Fe, MgO, and SiO{sub 2}, we show that the behavior of heavy elements in H–He mixtures may still be represented by an ideal mixture if the effective volumes and internal energies are chosen appropriately. In the case of oxygen, we also compute the effect on the entropy. We find the resulting changes in the temperature–pressure profile to be small. A homogeneous distribution of 2% oxygen by mass changes the temperature in Jupiter’s interior by only 80 K.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Plethora of tunable Weyl fermions in kagome magnet Fe 3 Sn 2 thin films

Interplay of magnetism and electronic band topology in unconventional magnets enables the creation and fine control of novel electronic phenomena. In this work, we use scanning tunneling microscopy and spectroscopy to study thin films of a prototypical kagome magnet Fe 3 Sn 2 . Our experiments reveal an unusually large number of densely-spaced spectroscopic features straddling the Fermi level. These are consistent with signatures of low-energy Weyl fermions and associated topological Fermi arc surface states predicted by theory. By measuring their response as a function of magnetic field, we discover a pronounced evolution in energy tied to the magnetization direction. Electron scattering and interference imaging further demonstrates the tunable nature of a subset of related electronic states. Our experiments provide a direct visualization of how in-situ spin reorientation drives changes in the electronic density of states of the Weyl fermion band structure. Combined with previous reports of massive Dirac fermions, flat bands, and electronic nematicity, our work establishes Fe 3 Sn 2 as an interesting platform that harbors an extraordinarily wide array of topological and correlated electron phenomena.

36 MATERIALS SCIENCE↗