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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Optical Bragg, atomic Bragg and cavity QED detections of quantum phases and excitation spectra of ultracold atoms in bipartite and frustrated optical lattices

Ultracold atoms loaded on optical lattices can provide unprecedented experimental systems for the quantum simulations and manipulations of many quantum phases and quantum phase transitions between these phases. However, so far, how to detect these quantum phases and phase transitions effectively remains an outstanding challenge. In this paper, we will develop a systematic and unified theory of using the optical Bragg scattering, atomic Bragg scattering or cavity QED to detect the ground state and the excitation spectrum of many quantum phases of interacting bosons loaded in bipartite and frustrated optical lattices. The physically measurable quantities of the three experiments are the light scattering cross sections, the atom scattered clouds and the cavity leaking photons respectively. We show that the two photon Raman transition processes in the three detection methods not only couple to the density order parameter, but also the valence bond order parameter due to the hopping of the bosons on the lattice. This valence bond order coupling is very sensitive to any superfluid order or any valence bond (VB) order in the quantum phases to be probed. These quantum phases include not only the well-known superfluid and Mott insulating phases, but also other important phases such as various kinds of charge density waves (CDW), valence bond solids (VBS), and CDW-VBS phases with both CDW and VBS orders unique to frustrated lattices, and also various kinds of supersolids. We analyze respectively the experimental conditions of the three detection methods to probe these various quantum phases and their corresponding excitation spectra. We also address the effects of a finite temperature and a harmonic trap. We contrast the three scattering methods with recent in situ measurements inside a harmonic trap and argue that the two kinds of measurements are complementary to each other. The combination of both kinds of detection methods could be used to match the combination of Scanning tunneling microscopy (STM), the Angle Resolved Photo Emission spectroscopy (ARPES) and neutron scattering in condensed matter systems, therefore achieve the putative goals of quantum simulations - Highlights: Black-Right-Pointing-Pointer Develop a systematic and unified theory of various scattering experiments. Black-Right-Pointing-Pointer Discuss the optical Bragg, atomic Bragg and cavity QED detection methods. Black-Right-Pointing-Pointer Explore the detections of various quantum phases in various kinds of optical lattices. Black-Right-Pointing-Pointer Present the detections of valence bond order and the supersolid order. Black-Right-Pointing-Pointer Contrast the scattering methods with the in situ measurement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Variable voltage electron microscopy: Toward atom-by-atom fabrication in 2D materials

The precisely focused electron beam (e-beam) in scanning transmission electron microscopy has been found to be a versatile tool for patterning matter on the atomic level and enabling atom-by-atom fabrication, however, beam-induced phenomena are known to be extremely sensitive to the e-beam energy and are closely correlated with the proximity of the knock-on threshold. Here we provide a method to control the energy transferred to the sample while facilitating much faster changes in accelerating voltages by maintaining a nearly constant temperature in the electron microscope lenses. We use this method to demonstrate in-situ nano-milling of a graphene film followed rapidly by “gentler” imaging at lower energy. Additionally, the insertion and controlled movement of silicon dopants in graphene is demonstrated by employing a different e-beam energy during each process. We believe the incorporation of variable e-beam energy will broaden the potential for atomic scale e-beam fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atom-by-Atom Direct Writing

Direct-write processes enable the alteration or deposition of materials in a continuous, directable, sequential fashion. Here, in this work, we demonstrate an electron beam direct-write process in an aberration-corrected scanning transmission electron microscope. This process has several fundamental differences from conventional electron-beam-induced deposition techniques, where the electron beam dissociates precursor gases into chemically reactive products that bond to a substrate. Here, we use elemental tin (Sn) as a precursor and employ a different mechanism to facilitate deposition. The atomic-sized electron beam is used to generate chemically reactive point defects at desired locations in a graphene substrate. Temperature control of the sample is used to enable the precursor atoms to migrate across the surface and bond to the defect sites, thereby enabling atom-by-atom direct writing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Layer-Dependent Electronic Structure of Atomically Resolved Two-Dimensional Gallium Selenide Telluride

Alloying two-dimensional (2D) semiconductors provides a powerful method to tune their physical properties, especially those relevant to optoelectronic applications. However, as the crystal structure becomes more complex, it becomes increasingly difficult to accurately correlate response characteristics to detailed atomic structure. We investigate, via annular dark-field scanning transmission electron microscopy, electron energy loss spectroscopy, and second harmonic generation, the layered III-VI alloy GaSe 0.5 Te 0.5 as a function of layer number. The local atomic structure and stacking sequence for different layers is explicitly determined. We complement the measurements with first-principles calculations of the total energy and electronic band structure of GaSe 0.5 Te 0.5 for different crystal structures and layer number. The electronic band gap as well as the π and π + σ plasmons are found to be sensitive to layer number.

2D semiconductor alloys↗
DOE OSTI2019

Atomically Isolated Iron Atom Anchored on Carbon Nanotubes for Oxygen Reduction Reaction

Recently, electrocatalysts based on anchored dispersive/isolated single metal atoms on conductive carbon supports have demonstrated great promise to substitute costly Pt for the oxygen reduction reaction (ORR) in the field of fuel cells or metal -air batteries. However, developments of cost-efficient single -atom Fe catalysts with high activities are still facing various hardships. Here, we developed a facile way to synthesize isolated iron atoms anchored on the carbon nanotube (CNT) involving a onepot pyrrole polymerization on a self-degraded organic template and a subsequent pyrolysis. The as -obtained electrocatalyst possessed unique characteristics of abundant nanopores in the wall of conductive CNTs to host the abundant atomic Fe -N x active sites, showing ultrahigh ORR activity (half-wave potential: 0.93 V, kinetic current density: 59.8 mA/cm 2 at 0.8 V), better than that of commercial Pt/C (half-wave potential: 0.91 V; kinetic current density: 38.0 mA/cm 2 at 0.8 V) in an alkaline electrolyte. Furthermore, good ORR activity has been proven in acidic solution with a half-wave -potential of 0.73 V.

25 ENERGY STORAGE↗
DOE OSTI2015

Tunable meta-atom using liquid metal embedded in stretchable polymer

Reconfigurable metamaterials have great potential to alleviate complications involved in using passive metamaterials to realize emerging electromagnetic functions, such as dynamical filtering, sensing, and cloaking. This paper presents a new type of tunable meta-atoms in the X-band frequency range (8–12 GHz) toward reconfigurable metamaterials. The meta-atom is made of all flexible materials compliant to the surface of an interaction object. It uses a liquid metal-based split-ring resonator as its core constituent embedded in a highly flexible elastomer. We demonstrate that simple mechanical stretching of the meta-atom can lead to the great flexibility in reconfiguring its resonance frequency continuously over more than 70% of the X-band frequency range. The presented meta-atom technique provides a simple approach to dynamically tune response characteristics of metamaterials over a broad frequency range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Critical thickness of atomically ordered III-V alloys

The critical thickness model is modified with a general boundary energy that describes the change in bulk energy as a dislocation regularly alters the atomic structure of an ordered material. The model is evaluated for dislocations gliding through CuPt-ordered GaInP and GaInAs, where the boundary energy is negative and the boundary is stable. With ordering present, the critical thickness is significantly lowered and remains finite as the mismatch strain approaches zero. The reduction in critical thickness is most significant when the order parameter is greatest and the amount of misfit energy is low. The modified model is experimentally validated for low-misfit GaInP epilayers with varying order parameters using in situ wafer curvature and ex situ cathodoluminescence. With strong ordering, relaxation begins at a lower thickness and occurs at a greater rate, which is consistent with a lower critical thickness and increased glide force. Thus, atomic ordering is an important consideration for the stability of lattice-mismatched devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantitative measurements of shear displacement using atomic force microscopy

We report a method to quantitatively measure local shear deformation with high sensitivity using atomic force microscopy. The key point is to simultaneously detect both torsional and buckling motions of atomic force microscopy (AFM) cantilevers induced by the lateral piezoelectric response of the sample. This requires the quantitative calibration of torsional and buckling response of AFM. This method is validated by measuring the angular dependence of the in-plane piezoelectric response of a piece of piezoelectric α-quartz. The accurate determination of the amplitude and orientation of the in-plane piezoelectric response, without rotation, would greatly enhance the efficiency of lateral piezoelectric force microscopy.

Wang, Wenbo↗
DOE OSTI2024

Probing electronic and dielectric properties of ultrathin Ga 2 O 3 /Al 2 O 3 atomic layer stacks made with in vacuo atomic layer deposition

Ultrathin (1–4 nm) films of wide-bandgap semiconductors are important to many applications in microelectronics, and the film properties can be sensitively affected by defects especially at the substrate/film interface. Motivated by this, an in vacuo atomic layer deposition (ALD) was developed for the synthesis of ultrathin films of Ga 2 O 3 /Al 2 O 3 atomic layer stacks (ALSs) on Al electrodes. It is found that the Ga 2 O 3 /Al 2 O 3 ALS can form an interface with the Al electrode with negligible interfacial defects under the optimal ALD condition whether the starting atomic layer is Ga 2 O 3 or Al 2 O 3 . Such an interface is the key to achieving an optimal and tunable electronic structure and dielectric properties in Ga 2 O 3 /Al 2 O 3 ALS ultrathin films. In situ scanning tunneling spectroscopy confirms that the electronic structure of Ga 2 O 3 /Al 2 O 3 ALS can have tunable bandgaps (E g ) between ~2.0 eV for 100% Ga 2 O 3 and ~3.4 eV for 100% Al 2 O 3 . With variable ratios of Ga:Al, the measured E g exhibits significant non-linearity, agreeing with the density functional theory simulation, and tunable carrier concentration. Furthermore, the dielectric constant of ultrathin Ga 2 O 3 /Al 2 O 3 ALS capacitors is tunable through the variation in the ratio of the constituent Ga 2 O 3 and Al 2 O 3 atomic layer numbers from 9.83 for 100% Ga 2 O 3 to 8.28 for 100% Al 2 O 3 . The high ε leads to excellent effective oxide thickness ~1.7–2.1 nm for the ultrathin Ga 2 O 3 /Al 2 O 3 ALS, which is comparable to that of high-K dielectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Numerical modelling of emission of a two-level atom near a metal nanoparticle with account for tunnelling of an electron from an atom into a particle

We report the results of numerical modelling of emission of a two-level atom near a metal nanoparticle under resonant interaction of light with plasmon modes of the particle. Calculations have been performed for different polarisations of light by a dipole approximation method and a complex multipole method. Depending on the distance between a particle and an atom, the contribution of the nonradiative process of electron tunnelling from a two-level atom into a particle, which is calculated using the quasi-classical approximation, has been taken into account and assessed. We have studied spherical gold and silver particles of different diameters (10 – 100 nm). The rates of electron tunnelling and of spontaneous decay of the excited atomic state are found. The results can be used to develop nanoscale plasmonic emitters, lasers and photodetectors. (nanooptics)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Optical waveguiding by atomic entanglement in multilevel atom arrays

The optical properties of subwavelength arrays of atoms or other quantum emitters have attracted significant interest recently. For example, the strong constructive or destructive interference of emitted light enables arrays to function as nearly perfect mirrors, support topological edge states, and allow for exponentially better quantum memories. In these proposals, the assumed atomic structure was simple, consisting of a unique electronic ground state. Within linear optics, the system is then equivalent to a periodic array of classical dielectric particles, whose periodicity supports the emergence of guided modes. However, it has not been known whether such phenomena persist in the presence of hyperfine structure, as exhibited by most quantum emitters. Here, we show that waveguiding can arise from rich atomic entanglement as a quantum many-body effect and elucidate the necessary conditions. Our work represents a significant step forward in understanding collective effects in arrays of atoms with realistic electronic structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Enhancing strontium clock atom interferometry using quantum optimal control

Strontium clock atom interferometry is a promising new technology, with multiple experiments under development around the world to explore its potential for dark matter and gravitational wave detection. In these detectors, large momentum transfer using sequences of many laser pulses is necessary, and thus high-fidelity pulses are important since small errors become magnified. Quantum optimal control (QOC) is a framework for developing control pulse waveforms that achieve high fidelity and are robust against experimental imperfections. Resonant single-photon transitions using the narrow clock transition of strontium involve significantly different quantum dynamics than more established atom interferometry methods based on far-detuned two-photon Raman or Bragg transitions, which leads to new opportunities and challenges when applying QOC. Here, we study in simulation QOC pulses for strontium clock interferometry and demonstrate their advantage over basic square pulses (primitive pulses) and composite pulses in terms of robustness against multiple noise channels. In conclusion, this could improve the scale of large momentum transfer in Sr clock interferometers, paving the way to achieving these scientific goals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Selective reflection of laser radiation from submicron layers of Rb and Cs atomic vapors: Applications in atomic spectroscopy

We studied selective reflection (SR) of laser radiation from a window of a nanocell with thickness L ~ λ{sub 1,2}/2 filled with Rb and Cs atoms, where λ{sub 1} = 780 nm and λ{sub 2} = 852 nm are the wavelengths resonant with the D{sub 2} laser lines for Rb and Cs, respectively. It is demonstrated that the negative derivative of the SR signal profile for L > λ/2 changes to the positive one for L < λ/2. It is shown that the real-time formation of the SR signal profile derivative (SRD) with the spectral width 30–40 MHz and located at the atomic transition is, in particular, a convenient frequency marker of D{sub 2} transitions in Rb and Cs. The amplitudes of SRD signals are proportional to the atomic transition probabilities. A comparison with the known saturated absorption (SA) method demonstrated a number of advantages, such as the absence of cross-over resonances in the SRD spectrum, the simplicity of realization, a low required power, etc. An SRD frequency marker also operates in the presence of the Ne buffer gas at a pressure of 6 Torr, which allowed us to determine the Ne–Rb collisional broadening, whereas the SA method is already inapplicable at buffer gas pressures above 0.1 Torr. The realization simplicity makes the SRD method a convenient tool for atomic spectroscopy. Our theoretical model well describes the SRD signal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Few-Atom Copper Catalyst for the Electrochemical Reduction of CO to Acetate: Synergetic Catalysis between Neighboring Cu Atoms

Single-atom catalysts (SACs) are gaining increasing recognition because of their superior catalytic properties for various reactions. However, the performance of SACs is often limited by the lack of neighboring metal centers to cooperate in catalysis. Herein, a synergetic interaction between neighboring Cu atoms of a few-atom catalyst (FAC) on graphdiyne is found to greatly enhance the production of acetate in CO electroreduction reaction relative to Cu SACs. In a 1.0 M KOH electrolyte, this Cu FAC exhibits an acetate Faradaic efficiency of 53.8±1.5 % and an ultrahigh relative purity of up to 97 wt% for liquid products, and excellent stability of over 23 h continuous electrolysis at -0.8 V versus reversible hydrogen electrode (RHE). Theoretical studies suggest that the intersite catalytic communication between two neighboring metal atoms confined in each pore of GDY facilitates the formation of acetic acid through either stepwise hydrogenation of CH 2 CO* or the direct reaction of H 2 O with CH 2 CO*. Our study demonstrates the unprecedented synergetic catalysis of Cu FAC in promoting the selective CO electroreduction toward acetate production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Revealing the Atomic Origin of Heterogeneous Li-Ion Diffusion by Probing Na

Tracing the dynamic process of Li-ion transport at the atomic scale is a long-cherished wish in solid state ionics and essential for battery material engineering. Approaches via phase change, strain, and valence states of redox species are developed to circumvent the technical challenge of direct imaging Li, however, all are limited by poor spatial resolution and weak correlation with state-of-charge (SOC). Here, we adopt an ion-exchange approach by sodiating the de-lithiated cathode and probing Na distribution to trace the Li de-intercalation, which enables us to visualize the heterogeneous Li-ion diffusion down to atomic level. In the model LiNi1/3Mn1/3Co1/3O2 cathode, dislocation-mediated ion diffusion is kinetically favorable at low SOC and planar diffusion along (003) layers dominates at high SOC, which work synergistically to determine the ion diffusion dynamics. Our work unveils the heterogeneous nature of ion diffusion in battery material and stresses the role of defect engineering in tailoring ion transport kinetics.

Xiao, Biwei↗