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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Dot Based Solid-State Radiation Detectors

The detection and accurate identification of nuclear material is critical to the advancement of national security, medical technology, and environmental prosperity. The gold standard solid-state detector HPGe, suffers from high manufacturing costs and the need to operate at cryogenic temperatures to ensure reliable energy resolution. The other most common solid-state detector, cadmium zinc telluride (CZT), has the ability to operate at room temperature, but the grow process results in impurities decreasing performance. In this paper we have developed a continuous flow synthesis able to mass produce targeted size cadmium selenide quantum dots. The implementation of these QDs in QD/MEH-PPV composites has the ability to rival HPGe energy resolution at room temperature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Observation of Coexisting Weak Localization and Superconducting Fluctuations in Strained Sn 1– x In x Te Thin Films

Topological superconductors have attracted tremendous excitement as they are predicted to host Majorana zero modes that can be utilized for topological quantum computing. Candidate topological superconductor Sn 1–x In x Te thin films (0 < x < 0.3) grown by molecular beam epitaxy and strained in the (111) plane are shown to host quantum interference effects in the conductivity coexisting with superconducting fluctuations above the critical temperature T c . An analysis of the normal state magnetoresistance reveals these effects. A crossover from weak antilocalization to localization is consistently observed in superconducting samples, indicating that superconductivity originates dominantly from charge carriers occupying trivial states that may be strongly spin–orbit split. A large enhancement of the conductivity is observed above T c , indicating the presence of superconducting fluctuations. Furthermore, our results motivate a re-examination of the debated pairing symmetry of this material when subjected to quantum confinement and lattice strain.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Thermal exchange-correlation functionals: Capturing quantum electron behavior in warm, dense plasmas

We summarize and give perspective upon recent progress in developing non-empirical constraint-based thermal (i.e., free energy) exchange-correlation (XC) density functionals essential for accurate description of the quantum behavior of electrons in warm, dense plasmas. After delineating the critical role of ground-state functionals for zero-temperature, time-dependent DFT, we outline the underpinnings of local density approximation, generalized gradient approximation (GGA), and meta-GGA XC free-energy functionals. Two basic thermalization principles for upgrading ground-state XC functionals to successful thermal ones are emphasized. Then, we turn to a long-standing challenge, assessment of the accuracy of well-founded functionals. Unlike the ground state, there are a few exact results for large T and P. An exception is path integral Monte Carlo (PIMC) data for dense H/D and He plasmas. For those, we did ab initio molecular dynamics simulations under selected thermodynamic conditions employing five thermal XC functionals: two approximate thermal GGAs, fully thermal GGA, an approximate meta-GGA, and fully thermal meta-GGA. Comparisons with the PIMC data show that functionals thermalized by augmenting a non-thermal functional with a lower-level thermal contribution are inferior to functionals with thermal XC and spatial inhomogeneity effects taken into account at the same level of refinement. We believe this and similar evidence should be convincing to the high-energy density physics community of the necessity of use of proper thermal XC functionals in simulation studies of finite-temperature quantum effects in warm, dense plasmas.

Ab-initio molecular dynamics↗
DOE OSTI2020

Pressure Induced Topological Quantum Phase Transition in Weyl Semimetal T d -MoTe 2

In this paper, we report the temperature and pressure (p max ≃1.5 GPa) evolution of the crystal structure of the Weyl semimetal T d -MoTe 2 by combination of neutron diffraction and the X-ray total scattering experiments. We find that the fundamental non-centrosymmetric structure T d is fully suppressed and transforms into a centrosymmertic 1T' structure at a critical pressure of p cr ~ 1.2–1.4 GPa. This is strong evidence for a pressure induced quantum phase transition (QPT) between topological to a trivial electronic state. Although the topological QPT has strong effect on magnetoresistance, it is interesting that the superconducting (SC) critical temperature T c , the superfluid density, and the SC gap all change smoothly and continuously across p cr and no sudden effects are seen concomitantly with the suppression of the T d structure. This implies that the T c , and thus the SC pairing strength, is unaffected by the topological QPT. However, the QPT requires the change in the SC gap symmetry from non-trivial s +- to a trivial s ++ state, which we discuss in this work. Our systematic characterizations of the structure and SC properties associated with the topological QPT provide deep insight into the pressure induced phase diagram in this topological quantum material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Chemical tuning of a honeycomb magnet through a critical point

BaCo 2⁢ (AsO 4 )⁢ 2 (BCAO) has seen extensive study since its initial identification as a proximate Kitaev quantum spin liquid candidate. Thought to be described by the highly anisotropic XXZ-J 1 -J 3 model, the ease with which magnetic order is suppressed in the system indicates proximity to a spin liquid phase. Upon chemical tuning via partial arsenic substitution with vanadium, we show an initial suppression of long-range incommensurate order in the BCAO system to T ≈ 3.0 K, followed by increased spin freezing at higher substitution levels. Between these two regions, at around 10% substitution, the system is shown to pass through a critical point where the competing J 1 /J 3 exchange interactions become more balanced, producing a more complex magnetic ground state, likely stabilized by quantum fluctuations. Here, this state shows how slight compositional change in magnetically frustrated systems may be leveraged to tune ground state degeneracies and potentially realize a quantum spin liquid state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Surface Engineering of Copper Catalyst through CO* Adsorbate

The electrochemical reduction of CO 2 with Cu-based catalysts depends intimately on the instantaneous local chemical environment of the catalyst-electrolyte interface. This microenvironment fluctuates according to the concentration of surface-adsorbed competing reaction intermediates and the applied electrode potential. In practice, disentangling these factors is exceedingly challenging, yet they critically determine the electrocatalyst efficiency and selectivity. Using grand canonical quantum-classical hybrid calculations, we quantify the complex interdependence between electrode potential, CO* coverage, and the interfacial field strength. Here we show that the often overlooked CO* coverage effect in fact strongly influences the field strength, with a magnitude change exceeding 1V/Å at certain potentials; among other effects, this change should lower the CO* dimerization barrier that dictates selectivity toward multi-carbon products. Beyond showcasing the importance of surface coverage for CO2 reduction, our results highlight the power of surface additives to modulate interfacial fields toward tailored electrochemical pathways.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Interaction-induced topological phase transition and Majorana edge states in low-dimensional orbital-selective Mott insulators

Topological phases of matter are among the most intriguing research directions in Condensed Matter Physics. It is known that superconductivity induced on a topological insulator’s surface can lead to exotic Majorana modes, the main ingredient of many proposed quantum computation schemes. In this context, the iron-based high critical temperature superconductors are a promising platform to host such an exotic phenomenon in real condensed-matter compounds. The Coulomb interaction is commonly believed to be vital for the magnetic and superconducting properties of these systems. This work bridges these two perspectives and shows that the Coulomb interaction can also drive a canonical superconductor with orbital degrees of freedom into the topological state. Namely, we show that above a critical value of the Hubbard interaction the system simultaneously develops spiral spin order, a highly unusual triplet amplitude in superconductivity, and, remarkably, Majorana fermions at the edges of the system.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A conveyor-belt magneto-optical trap of CaF

Achieving high-density samples of laser-cooled molecules is a critical step toward advancing applications in precision measurements, ultracold chemistry and quantum science. We report the experimental realization of a high-density conveyor-belt magneto-optical trap for calcium monofluoride (CaF) molecules. The obtained highly-compressed cloud has a mean radius of 64(5) μm and a peak number density of 3.6(5) × 10 10 cm −3 , a 600-fold increase over the conventional red-detuned MOTs of CaF, and the densest molecular MOT observed to date. Subsequent loading of these molecules into an optical dipole trap yields up to 2.6 × 10 4 trapped molecules at a temperature of 14(2) μK with a peak phase-space density of ~ 2.4 × 10 −6 . This opens new possibilities for a range of applications utilizing high-density, optically trapped ultracold molecules.

Yu, Scarlett S. [Harvard Univ., Cambridge, MA (Uni↗
DOE OSTI2023

Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning

Knowledge of the physical properties of ionic liquids (ILs), such as the surface tension and speed of sound, is important for both industrial and research applications. Unfortunately, technical challenges and costs limit exhaustive experimental screening efforts of ILs for these critical properties. Previous work has demonstrated that the use of quantum-mechanics-based thermochemical property prediction tools, such as the conductor-like screening model for real solvents, when combined with machine learning (ML) approaches, may provide an alternative pathway to guide the rapid screening and design of ILs for desired physiochemical properties. However, the question of which machine-learning approaches are most appropriate remains. In the present study, we examine how different ML architectures, ranging from tree-based approaches to feed-forward artificial neural networks, perform in generating nonlinear multivariate quantitative structure–property relationship models for the prediction of the temperature- and pressure-dependent surface tension of and speed of sound in ILs over a wide range of surface tensions (16.9–76.2 mN/m) and speeds of sound (1009.7–1992 m/s). The ML models are further interrogated using the powerful interpretation method, shapley additive explanations. We find that several different ML models provide high accuracy, according to traditional statistical metrics. The decision tree-based approaches appear to be the most accurate and precise, with extreme gradient-boosting trees and gradient-boosting trees being the best performers. However, our results also indicate that the promise of using machine-learning to gain deep insights into the underlying physics driving structure–property relationships in ILs may still be somewhat premature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Fast Sideband Control of a Multimode Cavity Memory with Weak Dispersive Coupling to a Transmon

Mitigating ancilla-mediated error channels is a critical challenge in controlling high-quality superconducting cavities using circuit quantum electrodynamics (cQED). We address this by weakening the dispersive coupling while demonstrating fast, high-fidelity multimode control through transmon-mediated sideband interactions. We implement transmon-cavity SWAP gates with speeds up to 30 times larger than the bare dispersive coupling. Combined with transmon rotations, this enables universal state preparation in a single mode, though achieving unitary gates and extending control to multiple modes remains a challenge. In this work, we overcome this limitation by introducing two control strategies: (i) a shelving technique that stores populations in sideband-transparent states, and (ii) a method that exploits the dispersive shift to implement photon-number-selective transmon-cavity SWAP gates. We use these protocols to prepare Fock and binomial code states across any of the ten modes of a multimode cavity with millisecond coherence times—serving as a multimode quantum memory. We demonstrate unitaries that encode and decode an arbitrary qubit state from the transmon into corresponding vacuum and Fock state superpositions, as well as entangled NOON states of cavity mode pairs—a scheme extendable to arbitrary multimode Fock encodings in the cavity modes. Furthermore, we implement a new binomial encoding gate that converts arbitrary transmon superpositions into binomial code states in any cavity mode at a rate exceeding the dispersive shifts in our system, achieving an average post-selected state fidelity of 96.3% in a 4 μ⁢s gate time. By using precalibrated transmon and sideband pulses, our work demonstrates multimode control with significantly reduced calibration overhead, enabling efficient unitary operations using sideband interactions in multimode cQED systems.

Huang, Jordan [Rutgers Univ., Piscataway, NJ (Unit↗
DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗
DOE OSTI2021

Integrated photonics on thin-film lithium niobate

Lithium niobate (LN), an outstanding and versatile material, has influenced our daily life for decades—from enabling high-speed optical communications that form the backbone of the Internet to realizing radio-frequency filtering used in our cell phones. This half-century-old material is currently embracing a revolution in thin-film LN integrated photonics. The successes of manufacturing wafer-scale, high-quality thin films of LN-on-insulator (LNOI) and breakthroughs in nanofabrication techniques have made high-performance integrated nanophotonic components possible. With rapid development in the past few years, some of these thin-film LN devices, such as optical modulators and nonlinear wavelength converters, have already outperformed their legacy counterparts realized in bulk LN crystals. Furthermore, the nanophotonic integration has enabled ultra-low-loss resonators in LN, which has unlocked many novel applications such as optical frequency combs and quantum transducers. In this review, we cover—from basic principles to the state of the art—the diverse aspects of integrated thin-film LN photonics, including the materials, basic passive components, and various active devices based on electro-optics, all-optical nonlinearities, and acousto-optics. We also identify challenges that this platform is currently facing and point out future opportunities. The field of integrated LNOI photonics is advancing rapidly and poised to make critical impacts on a broad range of applications in communication, signal processing, and quantum information.

Zhu, Di (ORCID:0000000302101860)↗
DOE OSTI2024

Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO 3

One of the central challenges in condensed matter physics is to comprehend systems that have strong disorder and strong interactions. In the strongly localized regime, their subtle competition leads to glassy electron dynamics which ceases to exist well before the insulator-to-metal transition is approached as a function of doping. Here, we report on the discovery of glassy electron dynamics deep inside the good metal regime of an electron-doped quantum paraelectric system: KTaO 3 . We reveal that upon excitation of electrons from defect states to the conduction band, the excess injected carriers in the conduction band relax in a stretched exponential manner with a large relaxation time, and the system evinces simple aging phenomena—a telltale sign of glassy dynamics. Most significantly, we observe a critical slowing down of carrier dynamics below 35 K, concomitant with the onset of quantum paraelectricity in the undoped KTaO 3 . Our combined investigation using second harmonic generation technique, density functional theory and phenomenological modeling demonstrates quantum fluctuation-stabilized soft polar modes as the impetus for the glassy behavior. This study addresses one of the most fundamental questions regarding the potential promotion of glassiness by quantum fluctuations and opens a route for exploring glassy dynamics of electrons in a well-delocalized regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Input to the European strategy for particle physics: strong-field quantum electrodynamics

This document sets out the intention of the strong-field QED community to carry out, both experimentally and numerically, high-statistics parametric studies of quantum electrodynamics in the non-perturbative regime, at fields approaching and exceeding the critical or ‘Schwinger’ field of QED (F qed ≈ m 2 c 3 / eh ≈ 1.3 x 10 18 V/m) in the rest frame of a charged particle. In this regime, several exotic and fascinating phenomena are predicted to occur that have never been directly observed in the laboratory. These include Breit–Wheeler pair production, vacuum birefringence, and quantum radiation reaction. This experimental programme will also serve as a stepping stone towards studies of elusive phenomena such as elastic scattering of real photons and the conjectured perturbative breakdown of QED at extreme fields. State-of-the-art high-power laser facilities in Europe and beyond are starting to offer unique opportunities to study this uncharted regime at the intensity frontier, which is highly relevant also for the design of future multi-TeV lepton colliders. A transition from qualitative observational experiments to quantitative and high-statistics measurements can only be performed with large-scale collaborations and with systematic experimental programmes devoted to the optimisation of several aspects of these complex experiments, including detector developments, stability and tolerances studies, and laser technology.

Sarri, G. [Queen’s University Belfast (United King↗
DOE OSTI2020

Excitation of Bloch Surface Waves in Zero-Admittance Multilayers for High-Sensitivity Sensor Applications

The growing need for classical as well as quantum optical sensing places increasingly stringent requirements upon the desired characteristics of the engendered fields. Specifically, achieving superior field enhancement plays a critical role in applications ranging from chem-bio sensing, Raman and infrared spectroscopies to ion trapping and qubit control in emerging quantum-information science. Due to their low optical losses and ability to exhibit resonant field enhancements, all dielectric multilayers are emerging as an optical material system not only useful to classical photonics and sensing but also of potential to be integrated with quantum materials and quantum sensing. The recently introduced concept of zero-admittance layers [1] within dielectric multilayer materials, enables the creation and control of resonant fields orders of magnitude larger than the exciting field. Here, invoking the zero-admittance concept, we design, fabricate, and characterize an all-dielectric nonabsorbing stack and demonstrate the engendered huge field enhancement. Describing the fields in terms of Bloch surface waves, we connect the surface field to the semiperiodicity in the dielectric domains of the stack. As a specific application of the resonant field, we propose and demonstrate refractive-index sensing for the detection of trace amounts of an analyte. The results include a quantification of the sensitivity of the device with respect to the profile of the exciting field. The experimental results are shown to be in good agreement with theoretical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Observation of a critical charge mode in a strange metal

Understanding the strange metallic behavior that develops at the brink of localization in quantum materials requires probing the underlying electronic charge dynamics. Using synchrotron radiation–based Mössbauer spectroscopy, we studied the charge fluctuations of the strange metal phase of β-YbAlB 4 as a function of temperature and pressure. We found that the usual single absorption peak in the Fermi-liquid regime splits into two peaks upon entering the critical regime. Here, we interpret this spectrum as a single nuclear transition, modulated by nearby electronic valence fluctuations whose long time scales are further enhanced by the formation of charged polarons. These critical charge fluctuations may prove to be a distinct signature of strange metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quantum Phase Engineering of Two-Dimensional Post-Transition Metals by Substrates: Toward a Room-Temperature Quantum Anomalous Hall Insulator

In this work, we propose a new strategy to engineer topological and magnetic properties of two-dimensional (2D) hexagonal lattices consisting of post-transition metals. Our first-principles calculations demonstrate that substrates serve as templates to form 2D lattices with high thermodynamic stability, where their topological properties as well as magnetic properties sensitively change as a function of lattice constants, i.e., the system undergoes a first-order phase transition from nonmagnetic to ferromagnetic state above a critical lattice constant. Consequently, substrates can be used to explore versatile magnetic, electronic, and quantum topological properties. We establish phase diagrams of versatile quantum phases in terms of exchange coupling and spin–orbit coupling effectively tuned by the lattice constants. We further reveal the first room-temperature quantum anomalous Hall (QAH) effect, i.e., Sn on 2√3 × 2√3 graphane is a QAH insulator with a large spin–orbit coupling gap of ~0.2 eV and a Curie temperature of ~380 K by using the 2D anisotropic Heisenberg model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO2: A Quantum Crystallography Perspective

Rising atmospheric CO2 levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering, in tandem with advanced quantum crystallography techniques and computational modeling, to unlock the full potential of DAC materials. We examine the critical role of hydrogen bonding and other noncovalent interactions within a family of bis-guanidines that governs the formation of carbonate salts with high CO2 capture capacity and low regeneration energies for utilization. Quantum crystallography and charge density analysis prove instrumental in elucidating these interactions. A case study of a highly insoluble carbonate salt of a 2,6-pyridine-bis-(iminoguanidine) exemplifies the effectiveness of these approaches. However, challenges remain in the systematic and precise determination of hydrogen atom positions and atomic displacement parameters within DAC materials using quantum crystallography, and limitations persist in the accuracy of current energy estimation models for hydrogen bonding interactions. Future directions lie in exploring diverse functional groups, designing advanced hydrogen-bonded frameworks, and seamlessly integrating experimental and computational modeling with machine learning. This synergistic approach promises to propel the design and optimization of DAC materials, paving the way for a more sustainable future.

36 MATERIALS SCIENCE↗