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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Epitaxial wurtzite-MgZnO barrier based magnetic tunnel junctions deposited on a metallic ferromagnetic electrode

An epitaxial wurtzite (WZ) Mg{sub 0.23}Zn{sub 0.77}O barrier based magnetic tunnel junction (MTJ), with electrode-barrier structure of Co{sub 0.30}Pt{sub 0.70} (111)/Mg{sub 0.23}Zn{sub 0.77}O (0001)/Co (0001), was fabricated. The good crystallinity and tunneling properties were experimentally confirmed. Electrical and magnetic investigations demonstrated its high resistance-area product of 1.05 MΩ μm{sup 2}, a maximum tunneling magneto-resistance (TMR) of 35.5%, and the existence of localized states within the tunneling barrier producing TMR rapid decrease and oscillation when increasing the applied bias voltage. The TMR value almost vanished at 200 K, which was attributed to the induced moment and strong spin-orbit coupling in Pt atoms at the Co{sub 0.30}Pt{sub 0.70}/Mg{sub 0.23}Zn{sub 0.77}O interface. Owing to the ferroelectric behavior in WZ-MgZnO materials, the fabrication of WZ-MgZnO barrier based MTJs deposited on a metallic ferromagnetic electrode will open routes for electrically controllable non-volatile devices that are compatible with CMOS technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Enhanced photocatalytic activities of commercial P25 TiO{sub 2} by trapping holes and transferring electrons for CO{sub 2} conversion and 2,4-dichlorophenol degradation

Graphical abstract: TiO{sub 2} Charge separation is enhanced by transferring electrons and trapping holes for improved photoactivities to convert CO{sub 2} and degrade pollutant. - Highlights: • P25 TiO{sub 2} is co-modified with chloride and phosphate anions, and then coupled with CQDs. • Photocatalytic activities for CO{sub 2} reduction and pollutant degradation are improved. • Improved photoactivities are attributed to the enhanced charge separation. • Modified chloride and phosphate anions could effectively trap photogenerated holes. • Coupled CQDs could facilitate photogenerated electrons transfer and separation. - Abstract: In this work, commercial P25 TiO{sub 2} was co-modified with chloride and phosphate anions by a simple impregnation method, and then coupled with carbon quantum dots with a wet-chemical process. It is demonstrated that the photocatalytic activities of P25 TiO{sub 2} for CO{sub 2} conversion and 2,4-dichlorophenol degradation are improved obviously after co-modifying chloride and phosphate anions and then coupling with carbon dots. It is confirmed that the modified chloride and phosphate anions could effectively trap photogenerated holes, while the coupled carbon dots could facilitate photogenerated electrons transfer based on the steady-state surface photovoltage spectra, I–V curves, the electrochemical impedance spectra and the formed ·OH amounts, implying that the photogenerated charge separation of P25 TiO{sub 2} is greatly enhanced, leading to the obviously-improved activities. This work would help us develop a much feasible route to improve the photocatalytic activities of P25 TiO{sub 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd

The industrial pollutant NO is a potential threat to the environment and to human health. Thus, selective catalytic reduction of NO into harmless N2, NH3, and/or N2O gas is of great interest. Among many catalysts, metal Pd has been demonstrated to be most efficient for selectivity of reducing NO to N2. However, the reduction mechanism of NO on Pd, especially the route of N−N bond formation, remains unclear, impeding the development of new, improved catalysts. We report here the elementary reaction steps in the reaction pathway of reducing NO to NH3, N2O, and N2, based on density functional theory (DFT)-based quantum mechanics calculations. We show that the formation of N2O proceeds through an Eley-Rideal (E−R) reaction pathway that couples one adsorbed NO* with one non−adsorbed NO from the solvent or gas phase. This reaction requires high NO* surface coverage, leading first to the formation of the trans-(NO)2* intermediate with a low N−N coupling barrier (0.58 eV). Notably, trans-(NO)2* will continue to react with NO in the solvent to form N2O, that has not been reported. With the consumption of NO and the formation of N2O* in the solvent, the Langmuir-Hinshelwood (L-H) mechanism will dominate at this time, and N2O* will be reduced by hydrogenation at a low chemical barrier (0.42 eV) to form N2. In contrast, NH3 is completely formed by the L-H reaction, which has a higher chemical barrier (0.87 eV). Our predicted E-R reaction has not previously been reported, but it explains some existing experimental observations. In addition, we examine how catalyst activity might be improved by doping a single metal atom (M) at the NO* adsorption site to form M/Pd and show its influence on the barrier for forming the N−N bond to provide control over the product distribution.

Physics↗
DOE OSTI2023

Using Magnetic Proximity Effects to Build Designer Quantum Materials [Slides]

The properties of naturally occurring materials are not necessarily commensurate with those needed for next-generation devices. Counter to conventional thought, we find magnetic proximity effects can be asymmetric. In fact, our experimental data and DFT calculations indicate this effect is universal, with material and heterostructure specificity being vital for predictive modeling. This work suggests routes towards rational design of device component materials via selective control over spin valley states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum computing based hybrid solution strategies for large-scale discrete-continuous optimization problems

Quantum computing (QC) has gained popularity due to its unique capabilities that are quite different from that of classical computers in terms of speed and methods of operations. This paper proposes hybrid models and methods that effectively leverage the complementary strengths of deterministic algorithms and QC techniques to overcome combinatorial complexity for solving large-scale mixed-integer programming problems. Four applications, namely the molecular conformation problem, job-shop scheduling problem, manufacturing cell formation problem, and the vehicle routing problem, are specifically addressed. Large-scale instances of these application problems across multiple scales ranging from molecular design to logistics optimization are computationally challenging for deterministic optimization algorithms on classical computers. To address the computational challenges, hybrid QC-based algorithms are proposed and extensive computational experimental results are presented to demonstrate their applicability and efficiency. The proposed QC-based solution strategies enjoy high computational efficiency in terms of solution quality and computation time, by utilizing the unique features of both classical and quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Cavity-assisted magnetization switching in a quantum spin-phonon chain

Néel order switching in antiferromagnets has typically required intense optical driving, leading to substantial heating and limited efficiency. By placing antiferromagnets inside a terahertz-driven optical cavity, we propose a multi-particle mechanism for Néel order switching that benefits from reduced heating. Our analysis reveals that phonons are indispensable to this mechanism. A driven cavity mode couples to a spin-phonon chain, with all excitations dissipating energy through external baths. Mean-field analysis shows that cavity photons induce sublattice spin-density imbalance—an intrinsic symmetry-breaking effect absent without the cavity. Contrary to known (1–10 V/nm) laser fields required to switch the Néel order, our mechanism enables switching at remarkably low laser fields (1–5 V/μm), selectively targeting low-energy and perpendicular magnon modes. By virtue of the suppressed heating, the switching remains highly tunable through laser fluence, damping, and photon loss, establishing a low-dissipation route toward cavity-assisted opto-spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structure and dynamics of H{sub 2}O vis-á-vis phenylalanine recognition at a DPPC lipid membrane via interfacial H-bond types: Insights from polarized FT-IRRAS and ADMP simulations

Preferential and enantioselective interactions of L-/D-Phenylalanine (L-Phe and D-Phe) and butoxycarbonyl-protected L-/D-Phenylalanine (LPA and DPA) as guest with 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (L-DPPC) as host were tapped by using real time Fourier transform infrared reflection absorption spectroscopy (FT-IRRAS). Polarization-modulated FT-IRRAS of DPPC monolayers above the phenylalanine modified subphases depicted fine structure/conformation differences under considerations of controlled 2D surface pressure. Selective molecular recognition of D-enantiomer over L-enantiomer driven by the DPPC head group via H-bonding and electrostatic interactions was evident spectroscopically. Accordingly, binding constants (K) of 145, 346, 28, and 56 M{sup −1} for LPA, DPA, L-Phe, and D-Phe, respectively, were estimated. The real time FT-IRRAS water bands were strictly conformation sensitive. The effect of micro-solvation on the structure and stability of the 1:1 diastereomeric L-lipid⋯, LPA/DPA and L-lipid⋯, (L/D)-Phe adducts was investigated with the aid of Atom-centered Density Matrix Propagation (ADMP), a first principle quantum mechanical molecular dynamics approach. The phosphodiester fragment was the primary site of hydration where specific solvent interactions were simulated through single- and triple- “water-phosphate” interactions, as water cluster’s “tetrahedral dice” to a “trimeric motif” transformation as a partial de-clusterization was evident. Under all the hydration patterns considered in both static and dynamic descriptions of density functional theory, L-lipid/D-amino acid enantiomer adducts continued to be stable structures while in dynamic systems, water rearranged without getting “squeezed-out” in the process of recognition. In spite of the challenging computational realm of this multiscale problem, the ADMP simulated molecular interactions complying with polarized vibrational spectroscopy unraveled a novel route to chiral recognition and interfacial water structure.

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

Anisotropy-driven quantum criticality in an intermediate valence system

Intermetallic compounds containing f-electron elements have been prototypical materials for investigating strong electron correlations and quantum criticality (QC). Their heavy fermion ground state evoked by the magnetic f-electrons is susceptible to the onset of quantum phases, such as magnetism or superconductivity, due to the enhanced effective mass (m*) and a corresponding decrease of the Fermi temperature. However, the presence of f-electron valence fluctuations to a non-magnetic state is regarded an anathema to QC, as it usually generates a paramagnetic Fermi-liquid state with quasiparticles of moderate m*. Such systems are typically isotropic, with a characteristic energy scale T 0 of the order of hundreds of kelvins that require large magnetic fields or pressures to promote a valence or magnetic instability. Here we show the discovery of a quantum critical behaviour and a Lifshitz transition under low magnetic field in an intermediate valence compound α-YbAlB 4 . The QC origin is attributed to the anisotropic hybridization between the conduction and localized f-electrons. These findings suggest a new route to bypass the large valence energy scale in developing the QC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Radiation directivity rotation by acoustic metamaterials

We use a metamaterial-based scheme to rotate the radiation directivity of sound radiated by a source surrounded by the structure. The rotation is demonstrated through both numerical simulations and experiments. The performance persists within a broadband and is entirely independent of the location and pattern of source inside, suggesting great potential in various practical scenarios where both the signal frequency and source position may vary significantly. We have also investigated the possibility to realize versatile controls of radiation direction by tailoring the structural parameters. Our design with special directivity-steering capability may open route to loudspeaker and auditorium acoustics designs and medical ultrasound applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spin-wave-driven high-speed domain-wall motions in soft magnetic nanotubes

We report on a micromagnetic simulation study of interactions between propagating spin waves and a head-to-head domain wall in geometrically confined magnetic nanotubes. We found that incident spin waves of specific frequencies can lead to sufficiently high-speed (on the order of a few hundreds of m/s or higher) domain-wall motions in the same direction as that of the incident spin-waves. The domain-wall motions and their speed vary remarkably with the frequency and the amplitude of the incident spin-waves. High-speed domain-wall motions originate from the transfer torque of spin waves' linear momentum to the domain wall, through the partial or complete reflection of the incident spin waves from the domain wall. This work provides a fundamental understanding of the interaction of the spin waves with a domain wall in the magnetic nanotubes as well as a route to all-magnetic control of domain-wall motions in the magnetic nanoelements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Design of binary SnO{sub 2}-CuO nanocomposite for efficient photocatalytic degradation of malachite green dye

Semiconductor mediated photocatalysis has got enormous consideration as it has shown immense potential in addressing the overall energy and environmental issues. To overcome the earlier drawbacks concerning quick charge recombination and limited visible-light absorption of semiconductor photocatalysts, numerous methods have been produced in the past couple of decades and the most broadly utilized one is to develop the photocatalytic heterojunctions. In our work, a series of SnO{sub 2}-CuO nanocomposites of different compositions were synthesized by a combustion method and have been investigated in detail by various characterization techniques, such as wide angle X-ray diffraction (XRD), UV-vis spectroscopy, transmission electron microscopy (TEM), and field emission scanning electron microscopy (FE-SEM). The results revealed that the crystal structure and optical properties of the nanocomposites were almost same for all the compositions. FE-SEM images showed that the shape of SnO{sub 2}-CuO was spherical in nature and the 1: 1 Sn/Cu sample had a well-proportioned morphology. The malachite green dye was used for the photocatalytic studies in a photoreactor and monitored with a UV-visible spectrometer for different composition ratio of metal (Sn: Cu) such as 1:1, 1:2, 2:1, 1:0.5 and 0.5:1. The 1:1 ratio nanocomposite showed excellent photocatalytic degradation of 96 % compared to pure SnO{sub 2} and CuO. The mechanism of degradation and charge separation ability of the nanocomposite are also explored using photocurrent measurement study.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quantum Chemical Simulations Reveal Acetylene-Based Growth Mechanisms in the Chemical Vapor Deposition Synthesis of Carbon Nanotubes

Nonequilibrium quantum chemical molecular dynamics (QM/MD) simulation of early stages in the nucleation process of carbon nanotubes from acetylene feedstock on an Fe38 cluster was performed based on the density-functional tight-binding (DFTB) potential. Representative chemical reactions were studied by complimentary static DFTB and density functional theory (DFT) calculations. Oligomerization and cross-linking reactions between carbon chains were found as the main reaction pathways similar to that suggested in previous experimental work. The calculations highlight the inhibiting effect of hydrogen for the condensation of carbon ring networks, and a propensity for hydrogen disproportionation, thus enriching the hydrogen content in already hydrogen-rich species and abstracting hydrogen content in already hydrogen-deficient clusters. The ethynyl radical C2H was found as a reactive, yet continually regenerated species, facilitating hydrogen transfer reactions across the hydrocarbon clusters. The nonequilibrium QM/MD simulations show the prevalence of a pentagon-first nucleation mechanism where hydrogen may take the role of one arm of an sp2 carbon Y-junction. The results challenge the importance of the metal carbide formation for SWCNT cap nucleation in the VLS model and suggest possible alternative routes following hydrogen-abstraction acetylene addition (HACA)-like mechanisms commonly discussed in combustion synthesis.

acetylene↗
DOE OSTI2017

Bending strain engineering in quantum spin hall system for controlling spin currents

Quantum spin Hall system can exhibit exotic spin transport phenomena, mediated by its topological edge states. The concept of bending strain engineering to tune the spin transport properties of a quantum spin Hall system is demonstrated. Here, we show that bending strain can be used to control the spin orientation of counter-propagating edge states of a quantum spin system to generate a non-zero spin current. This physics mechanism can be applied to effectively tune the spin current and pure spin current decoupled from charge current in a quantum spin Hall system by control of its bending curvature. Moreover, the curved quantum spin Hall system can be achieved by the concept of topological nanomechanical architecture in a controllable way, as demonstrated by the material example of Bi/Cl/Si(111) nanofilm. This concept of bending strain engineering of spins via topological nanomechanical architecture affords a promising route towards the realization of topological nano-mechanospintronics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Ferroelectric and ferromagnetic properties in BaTiO{sub 3} thin films on Si (100)

In this paper, we report on the epitaxial integration of room temperature lead-free ferroelectric BaTiO{sub 3} thin (∼1050 nm) films on Si (100) substrates by pulsed laser deposition technique through a domain matching epitaxy paradigm. We employed MgO and TiN as buffer layers to create BaTiO{sub 3}/SrRuO{sub 3}/MgO/TiN/Si (100) heterostructures. C-axis oriented and cube-on-cube epitaxial BaTiO{sub 3} is formed on Si (100) as evidenced by the in-plane and out-of-plane x-ray diffraction, and transmission electron microscopy. X-ray photoemission spectroscopic measurements show that Ti is in 4(+) state. Polarization hysteresis measurements together with Raman spectroscopy and temperature-dependent x-ray diffraction confirm the room temperature ferroelectric nature of BaTiO{sub 3}. Furthermore, laser irradiation of BaTiO{sub 3} thin film is found to induce ferromagnetic-like behavior but affects adversely the ferroelectric characteristics. Laser irradiation induced ferromagnetic properties seem to originate from the creation of oxygen vacancies, whereas the pristine BaTiO{sub 3} shows diamagnetic behavior, as expected. This work has opened up the route for the integration of room temperature lead-free ferroelectric functional oxides on a silicon platform.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Strain tunable electronic and magnetic properties of pristine and semihydrogenated hexagonal boron phosphide

Tunable electromagnetic properties of pristine two-dimensional boron phosphide (h-BP) nanosheet and its semihydrogenated structure were studied by density functional theory computations. In sharp contrast to previously reported tensile strain-induced red shift in two-dimensional semiconductors, the direct gap of h-BP undergoes blue shift under biaxial tensile strain. Once semihydrogenated, the h-BP not only transform from the nonmagnetic semiconductor into metal which is spin-resolved but also exhibits linear response between the magnetic moment and biaxial strain with a slope up to 0.005 μB/1%. These findings provide a simple and effective route to tune the electronic and magnetic properties of h-BP nanostructures in a wide range and should inspire experimental enthusiasm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ionic liquid gating on atomic layer deposition passivated GaN: Ultra-high electron density induced high drain current and low contact resistance

Herein, we report on achieving ultra-high electron density (exceeding 10{sup 14 }cm{sup −2}) in a GaN bulk material device by ionic liquid gating, through the application of atomic layer deposition (ALD) of Al{sub 2}O{sub 3} to passivate the GaN surface. Output characteristics demonstrate a maximum drain current of 1.47 A/mm, the highest reported among all bulk GaN field-effect transistors, with an on/off ratio of 10{sup 5} at room temperature. An ultra-high electron density exceeding 10{sup 14 }cm{sup −2} accumulated at the surface is confirmed via Hall-effect measurement and transfer length measurement. In addition to the ultra-high electron density, we also observe a reduction of the contact resistance due to the narrowing of the Schottky barrier width on the contacts. Taking advantage of the ALD surface passivation and ionic liquid gating technique, this work provides a route to study the field-effect and carrier transport properties of conventional semiconductors in unprecedented ultra-high charge density regions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations

Our goal is to remedy the failure of symmetry-adapted coupled-cluster theory in the presence of strong correlation. Previous work along these lines has taken us from a diagram-level analysis of the coupled-cluster equations to an understanding of the collective modes which can occur in various channels of the coupled-cluster equations to the exploration of non-exponential wavefunctions in efforts to combine coupled-cluster theory with symmetry projection. In this manuscript, we extend these efforts by introducing a new, polynomial product wavefunction ansatz that incorporates information from symmetry projection into standard coupled-cluster theory in a way that attempts to mitigate the effects of the lack of size extensivity and size consistency characteristic of symmetry-projected methods. Finally, we describe the new approach in detail within the context of our previous efforts, explore some illustrative calculations, and consider one route for reducing the computational cost of the new method.

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

Integrated microwave acousto-optic frequency shifter on thin-film lithium niobate

Electrically driven acousto-optic devices that provide beam deflection and optical frequency shifting have broad applications from pulse synthesis to heterodyne detection. Commercially available acousto-optic modulators are based on bulk materials and consume Watts of radio frequency power. Here, we demonstrate an integrated 3-GHz acousto-optic frequency shifter on thin-film lithium niobate, featuring a carrier suppression over 30 dB. Further, we demonstrate a gigahertz-spaced optical frequency comb featuring more than 200 lines over a 0.6-THz optical bandwidth by recirculating the light in an active frequency shifting loop. Our integrated acousto-optic platform leads to the development of on-chip optical routing, isolation, and microwave signal processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗