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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Geometry effects on magnetization dynamics in circular cross-section wires

Three-dimensional magnetic memory design based on circular-cross section nanowires with modulated diameter is the emerging field of spintronics. The consequences of the mutual interaction between electron spins and local magnetic moments in such non-trivial geometries are still open to debate. This paper describes the theoretical study of domain wall dynamics within such wires subjected to spin polarized current. We used our home-made finite element software to characterize the variety of domain wall dynamical regimes observed for different constriction to wire diameter ratios d/D. Also, we studied how sizeable geometry irregularities modify the internal micromagnetic configuration and the electron spin spatial distribution in the system, the geometrical reasons underlying the additional contribution to the system's nonadiabaticity, and the specific domain wall width oscillations inherent to fully three-dimensional systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. Here, the flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned for calculating correlation functions and printing out the values for sought-after quantities, such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Metal–Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO 2 Reduction at Low Overpotentials

Biological and heterogeneous catalysts for the electrochemical CO 2 reduction reaction (CO 2 RR) often exhibit a high degree of electronic delocalization that serves to minimize overpotential and maximize selectivity over the hydrogen evolution reaction (HER). Here, we report a molecular iron(II) system that captures this design concept in a homogeneous setting through the use of a redox non-innocent terpyridine-based pentapyridine ligand (tpyPY2Me). As a result of strong metal-ligand exchange coupling between the Fe(II) center and ligand, [Fe(tpyPY2Me)] 2+ exhibits redox behavior at potentials 640 mV more positive than the isostructural [Zn(tpyPY2Me)] 2+ analog containing the redox-inactive Zn(II) ion. This shift in redox potential is attributed to the requirement for both an open-shell metal ion and a redox non-innocent ligand. The metal-ligand cooperativity in [Fe(tpyPY2Me)] 2+ drives the electrochemical reduction of CO 2 to CO at low overpotentials with high selectivity for CO 2 RR (>90%) and turnover frequencies of 100,000 s -1 with no degradation over 20 h. The decrease in the thermodynamic barrier engendered by this coupling also enables homogeneous CO 2 reduction catalysis in water without compromising selectivity or rates. Synthesis of the two-electron reduction product, [Fe(tpyPY2Me)] o , and characterization by X-ray crystallography, Mössbauer spectroscopy, X-ray absorption spectroscopy (XAS), variable temperature NMR, and density functional theory (DFT) calculations, support assignment of an open-shell singlet electronic structure that maintains a formal Fe(II) oxidation state with a doubly reduced ligand system. Furthermore, this work provides a starting point for the design of systems that exploit metal-ligand cooperativity for electrocatalysis where the electrochemical potential of redox non-innocent ligands can be tuned through secondary metal-dependent interactions.

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

Keldysh tuning of photoluminescence in a lead halide perovskite crystal

In 1964, Keldysh laid the groundwork for strong-field physics in atomic, molecular, and solid-state systems by delineating a ubiquitous transition from multiphoton absorption to quantum electron tunneling under intense AC driving forces. While both processes in semiconductors can generate carriers and result in photon emission through electron-hole recombination, the low quantum yields in most materials have hindered direct observation of the Keldysh crossover. Leveraging the large quantum yields of photoluminescence in lead halide perovskites, we show that we can not only induce bright light emission from extreme sub-bandgap light excitation but also distinguish between photon-induced and electric-field-induced processes. Our results are rationalized by the Landau-Dykhne formalism, providing insights into the non-equilibrium dynamics of strong-field light-matter interactions. These findings open new avenues for light upconversion and sub-bandgap photon detection, highlighting the potential of lead halide perovskites in advanced optoelectronic applications.

FOS: Physical sciences↗
DOE OSTI2018

Landau-Zener-Stückelberg-Majorana Interferometry of a Single Hole

We perform Landau-Zener-Stückelberg-Majorana (LZSM) spectroscopy on a system with strong spin-orbit interaction (SOI), realized as a single hole confined in a gated double quantum dot. Analogous to electron systems, at a magnetic field B = 0 and high modulation frequencies, we observe photon-assisted tunneling between dots, which smoothly evolves into the typical LZSM funnel-shaped interference pattern as the frequency is decreased. In contrast to electrons, the SOI enables an additional, efficient spin-flip interdot tunneling channel, introducing a distinct interference pattern at finite B . Magnetotransport spectra at low-frequency LZSM driving show the two channels to be equally coherent. High-frequency LZSM driving reveals complex photon-assisted tunneling pathways, both spin conserving and spin flip, which form closed loops at critical magnetic fields. Finally, in one such loop, an arbitrary hole spin state is inverted, opening the way toward its all-electrical manipulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Problem-tailored Simulation of Energy Transport on Noisy Quantum Computers

The transport of conserved quantities like spin and charge is fundamental to characterizing the behavior of quantum many-body systems. Numerically simulating such dynamics is generically challenging, which motivates the consideration of quantum computing strategies. However, the relatively high gate errors and limited coherence times of today's quantum computers pose their own challenge, highlighting the need to be frugal with quantum resources. In this work we report simulations on quantum hardware of infinite-temperature energy transport in the mixed-field Ising chain, a paradigmatic many-body system that can exhibit a range of transport behaviors at intermediate times. We consider a chain with L = 12 sites and find results broadly consistent with those from ideal circuit simulators over 90 Trotter steps, containing up to 990 entangling gates. To obtain these results, we use two key problem-tailored insights. First, we identify a convenient basis – the Pauli Y basis – in which to sample the infinite-temperature trace and provide theoretical and numerical justifications for its efficiency relative to, e.g., the computational basis. Second, in addition to a variety of problem-agnostic error mitigation strategies, we employ a renormalization strategy that compensates for global nonconservation of energy due to device noise. We discuss the applicability of the proposed sampling approach beyond the mixed-field Ising chain and formulate a variational method to search for a sampling basis with small sample-to-sample fluctuations for an arbitrary Hamiltonian. This opens the door to applying these techniques in more general models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Embedded image processing engine using ARM cortex-M4 based STM32F407 microcontroller

Due to advancement in low cost, easily available, yet powerful hardware and revolution in open source software, urge to make newer, more interactive machines and electronic systems have increased manifold among engineers. To make system more interactive, designers need easy to use sensor systems. Giving the boon of vision to machines was never easy, though it is not impossible these days; it is still not easy and expensive. This work presents a low cost, moderate performance and programmable Image processing engine. This Image processing engine is able to capture real time images, can store the images in the permanent storage and can perform preprogrammed image processing operations on the captured images.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantum spin Hall phase in 2D trigonal lattice

The quantum spin Hall (QSH) phase is an exotic phenomena in condensed-matter physics. Here we show that a minimal basis of three orbitals (s, p x , p y ) is required to produce a QSH phase via nearest-neighbour hopping in a two-dimensional trigonal lattice. Tight-binding model analyses and calculations show that the QSH phase arises from a spin–orbit coupling (SOC)-induced s–p band inversion or p–p bandgap opening at Brillouin zone centre (Γ point), whose topological phase diagram is mapped out in the parameter space of orbital energy and SOC. Remarkably, based on first-principles calculations, this exact model of QSH phase is shown to be realizable in an experimental system of Au/GaAs(111) surface with an SOC gap of ~73 meV, facilitating the possible room-temperature measurement. Finally, our results will extend the search for substrate supported QSH materials to new lattice and orbital types.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Explore the high-density QCD medium via particle correlations in pPb collisions at CMS

The observation of a long-range, near-side two-particle correlation (“ridge”) in very high multiplicity proton–proton and proton–lead collisions has opened up new opportunity of studying novel QCD phenomena in small collision systems. In 2013, high luminosity pPb data were collected by the CMS experiment at the LHC. New results of two- and multi-particle correlations in pPb collisions from CMS are presented over a wide event multiplicity and transverse momentum range. A direct comparison of pPb and PbPb systems is provided. Physics implications, especially in the context of color glass condensate and hydrodynamics models are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Magnetic Materials at finite Temperatures: thermodynamics and combined spin and molecular dynamics derived from first principles calculations

We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles derived simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Properties of Nuclei up to A = 16 using Local Chiral Interactions

Here, we report accurate quantum Monte Carlo calculations of nuclei up to A = 16 based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in 16 O these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of binding energies, charge radii, and form factors for all these nuclei, including open-shell systems in A = 6 and 12.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Effects of symmetry and spin configuration on spin-dependent transport properties of iron-phthalocyanine-based devices

Spin-dependent transport properties of nanodevices constructed by iron-phthalocyanine (FePc) molecule sandwiched between two zigzag graphene nanoribbon electrodes are studied using first-principles quantum transport calculations. The effects of the symmetry and spin configuration of electrodes have been taken into account. It is found that large magnetoresistance, large spin polarization, dual spin-filtering, and negative differential resistance (NDR) can coexist in these devices. Our results show that 5Z-FePc system presents well conductive ability in both parallel (P) and anti-parallel (AP) configurations. For 6Z-FePc-P system, spin filtering effect and large spin polarization can be found. A dual spin filtering and NDR can also be shown in 6Z-FePc-AP. Our studies indicate that the dual spin filtering effect depends on the orbitals symmetry of the energy bands and spin mismatching of the electrodes. And all the effects would open up possibilities for their applications in spin-valve, spin-filter as well as effective spin diode devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Non-resonant Bragg scattering four-wave mixing at near-visible wavelengths in low-confinement silicon nitride waveguides

Quantum state coherent frequency conversion processes—such as Bragg-scattering four-wave mixing (BSFWM)—hold promise as a flexible technique for networking heterogeneous and distant quantum systems. In this Letter, we demonstrate BSFWM within an extended (1.2-m) low-confinement silicon nitride waveguide and show that this system has the potential for near-unity frequency conversion in visible and near-visible wavelength ranges. Using sensitive classical heterodyne laser spectroscopy at low optical powers, we characterize the Kerr coefficient (∼1.55 W −1 m −1 ) and linear propagation loss (∼0.0175 dB/cm) of this non-resonant waveguide system, revealing a record-high nonlinear figure of merit (NFM = γ / α ≈ 3.85 W −1 ) for BSFWM of near-visible light in non-resonant silicon nitride waveguides. We predict how, at high yet achievable on-chip optical powers, this NFM would yield a comparatively large frequency conversion efficiency, opening the door to near-unity flexible frequency conversion without cavity enhancement and resulting bandwidth constraints.

Jaber, Nicholas (ORCID:000900070106809X)↗
DOE OSTI2015

Ab Initio Derived Force Fields for Predicting CO 2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Metal–organic frameworks (MOFs) are versatile nanoporous materials that have gained significant interest as low heat capacity, high selectivity sorbents for CO 2 capture applications. Large-scale atomistic simulations for identifying high-performance MOFs are possible, but are limited to systems for which existing molecular mechanics force fields describe the interactions between the guest and framework atoms with sufficient accuracy. However, standard force fields are not applicable to cases involving coordinatively unsaturated metal centers that can strongly bind specific sorbate molecules. It has been previously shown that improved force fields can be derived from quantum mechanical calculations. We derived force fields for an isostructural series of MOFs, M-MOF-74, where M = Mn, Co, Ni, and Cu, from first principles. Monte Carlo calculations in the Gibbs ensemble were used to calculate the CO 2 adsorption isotherms in order to assess the quality of the derived force field parameters and to determine a generally applicable procedure for obtaining a reliable force field for a targeted MOF and adsorbate system. The computed CO 2 adsorption isotherms for the different M-MOF-74 members agree with experimental measurements at low loading and show that Ni-MOF-74 possesses the highest affinity toward CO 2 and Cu-MOF-74 the weakest. In addition, we explored the source of open metal site and pore inaccessibility in these materials and quantified its impact on adsorption, especially the discrepancies often observed between experiments and simulations at high loadings.

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

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2016

Studies of high-current relativistic electron beam interaction with gas and plasma in Novosibirsk

This paper presents an overview of the studies on the interaction of a high-power relativistic electron beam (REB) with dense plasma confined in a long open magnetic trap. The main goal of this research is to achieve plasma parameters close to those required for thermonuclear fusion burning. The experimental studies were carried over the course of four decades on various devices: INAR, GOL, INAR-2, GOL-M, and GOL-3 (Budker Institute of Nuclear Physics) for a wide range of beam and plasma parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Spin liquid state in a rare-earth hyperkagome lattice

We report quantum fluctuations enhanced by frustration and subtle interplay between competing degrees of freedom offer an ideal ground to realize novel states with fractional quantum numbers in quantum materials that defy standard theoretical paradigms. Quantum spin liquid (QSL) is a highly entangled state wherein frustration-induced strong quantum fluctuations preclude symmetry-breaking phase transitions down to zero temperature without any order parameter. Experimental realizations of QSL in quantum materials with spin dimensionality greater than one is very rare. Here, we present our thermodynamic, nuclear magnetic resonance, muon spin relaxation, and inelastic neutron scattering studies of a rare-earth hyperkagome compound Li 3 Yb 3 Te 2 O 12 in which Yb 3+ ions constitute a three-dimensional spin lattice without any detectable disorder. Our comprehensive experiments evince neither signature of magnetic ordering nor spin freezing down to 38 mK that suggest the realization of dynamic liquid-like ground state in this antiferromagnet. The ground state of this material is interpreted by a low energy J eff = 1/2 degrees of freedom with short-range spin correlations. The present results demonstrate a viable basis to explore spin-orbit driven enigmatic correlated quantum states in a class of rare-earth-based three-dimensional frustrated magnets that may open avenues in theoretical and experimental search for spin liquids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Portable nitrous oxide sensor for understanding agricultural and soil emissions

Nitrous oxide (N2O) is the third most important greenhouse gas (GHG,) with an atmospheric lifetime of ~114 years and a global warming impact ~300 times greater than that of carbon dioxide. The main cause of nitrous oxide’s atmospheric increase is anthropogenic emissions, and over 80% of the current global anthropogenic flux is related to agriculture, including associated land-use change. An accurate assessment of N2O emissions from agriculture is vital not only for understanding the global N2O balance and its impact on climate but also for designing crop systems with lower GHG emissions. Such assessments are currently hampered by the lack of instrumentation and methodologies to measure ecosystem-level fluxes at appropriate spatial and temporal scales. Southwest Sciences and Princeton University are developing and testing new open-path eddy covariance instrumentation for continuous and fast (10 Hz) measurement of nitrous oxide emissions. An important advance, now being implemented, is the use of new mid-infrared laser sources that enable the development of exceptionally low power (<10 W) compact instrumentation that can be used even in remote sites lacking in power. The instrumentation will transform the ability to measure and understand ecosystem-level nitrous oxide fluxes. The Phase II results included successful extended field testing of prototype flux instruments, based on quantum cascade lasers, in collaboration with Michigan State University. Results of these tests demonstrated a flux detection limit of 5 µg m-2 s-1 and showed excellent agreement and correlation with measurements using chamber techniques. Initial tests of an instrument using an interband cascade laser (ICL) were performed, verifying that an order of magnitude reduction in instrument power requirements can be realized. These results point toward future improvements and testing leading to introduction of a commercial open path instrument for N2O flux measurements that is truly portable and cost-effective. The technology developed on this project is especially groundbreaking as it could be widely applied across FLUXNET and AmeriFlux sites (>1200 worldwide) for direct measurements of N2O exchange. The technology can be more broadly applied to gas monitoring requirements in industry, environmental monitoring, health and safety, etc.

47 OTHER INSTRUMENTATION↗