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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Sequential x-ray diffraction topography at 1-BM x-ray optics testing beamline at the advanced photon source

We report progress on implementation and commissioning of sequential X-ray diffraction topography at 1-BM Optics Testing Beamline of the Advanced Photon Source to accommodate growing needs of strain characterization in diffractive crystal optics and other semiconductor single crystals. The setup enables evaluation of strain in single crystals in the nearly-nondispersive double-crystal geometry. Si asymmetric collimator crystals of different crystallographic orientations were designed, fabricated and characterized using in-house capabilities. Imaging the exit beam using digital area detectors permits rapid sequential acquisition of X-ray topographs at different angular positions on the rocking curve of a crystal under investigation. Results on sensitivity and spatial resolution are reported based on experiments with high-quality Si and diamond crystals. The new setup complements laboratory-based X-ray topography capabilities of the Optics group at the Advanced Photon Source.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Material transport via the emission of shear loops during void growth: A molecular dynamics study

The growth of a nanovoid in single-crystal copper has been studied via molecular dynamics (MD) method. The objective is to build the correlation between material transport pattern and dislocation structures. MD results are examined by characterizing the material transport via the “relative displacement” of atoms, where the homogenous elastic deformation has been excluded. Through this novel approach, we are able to illustrate the feasibility of void growth induced by shear loops/curves. At a smaller scale, the formation and emission of shear loops/curves contribute to the local mass transport. At a larger scale, a new mechanism of void growth via frustum-like dislocation structure is revealed. A phenomenological description of void growth via frustum-like dislocation structure is also proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Retention of intermediate polarization states in ferroelectric materials enabling memories for multi-bit data storage

A homogeneous ferroelectric single crystal exhibits only two remanent polarization states that are stable over time, whereas intermediate, or unsaturated, polarization states are thermodynamically instable. Commonly used ferroelectric materials however, are inhomogeneous polycrystalline thin films or ceramics. To investigate the stability of intermediate polarization states, formed upon incomplete, or partial, switching, we have systematically studied their retention in capacitors comprising two classic ferroelectric materials, viz. random copolymer of vinylidene fluoride with trifluoroethylene, P(VDF-TrFE), and Pb(Zr,Ti)O{sub 3}. Each experiment started from a discharged and electrically depolarized ferroelectric capacitor. Voltage pulses were applied to set the given polarization states. The retention was measured as a function of time at various temperatures. The intermediate polarization states are stable over time, up to the Curie temperature. We argue that the remarkable stability originates from the coexistence of effectively independent domains, with different values of polarization and coercive field. A domain growth model is derived quantitatively describing deterministic switching between the intermediate polarization states. We show that by using well-defined voltage pulses, the polarization can be set to any arbitrary value, allowing arithmetic programming. The feasibility of arithmetic programming along with the inherent stability of intermediate polarization states makes ferroelectric materials ideal candidates for multibit data storage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Design and construction of a point-contact spectroscopy rig with lateral scanning capability

The design and realization of a cryogenic rig for point-contact spectroscopy measurements in the needle-anvil configuration is presented. Thanks to the use of two piezoelectric nano-positioners, the tip can move along the vertical (z) and horizontal (x) direction and thus the rig is suitable to probe different regions of a sample in situ. Moreover, it can also form double point-contacts on different facets of a single crystal for achieving, e.g., an interferometer configuration for phase-sensitive measurements. For the later purpose, the sample holder can also host a Helmholtz coil for applying a small transverse magnetic field to the junction. A semi-rigid coaxial cable can be easily added for studying the behavior of Josephson junctions under microwave irradiation. The rig can be detached from the probe and thus used with different cryostats. The performance of this new probe has been tested in a Quantum Design PPMS system by conducting point-contact Andreev reflection measurements on Nb thin films over large areas as a function of temperature and magnetic field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Investigations of rapid thermal annealing induced structural evolution of ZnO: Ge nanocomposite thin films via GISAXS

In this work, we present in depth structural investigations of nanocomposite ZnO: Ge thin films by utilizing a state of the art grazing incidence small angle x-ray spectroscopy (GISAXS) technique. The samples have been deposited by sequential r.f. and d.c. sputtering of ZnO and Ge thin film layers, respectively, on single crystal Si(100) substrates. Transformation of Ge layers into Ge nanoparticles (Ge-np) has been initiated by ex-situ rapid thermal annealing of asprepared thin film samples at 600 °C for 30, 60, and 90 s under forming gas atmosphere. A special attention has been paid on the effects of reactive and nonreactive growth of ZnO layers on the structural evolution of Ge-np. GISAXS analyses have been performed via cylindrical and spherical form factor calculations for different nanostructure types. Variations of the size, shape, and distributions of both ZnO and Ge nanostructures have been determined. It has been realized that GISAXS results are not only remarkably consistent with the electron microscopy observations but also provide additional information on the large scale size and shape distribution of the nanostructured components.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Isotope tracer investigation and ab-initio simulation of anisotropic hydrogen transport and possible multi-hydrogen centers in tin dioxide

Hydrogen as an impurity in single crystals of tin dioxide was investigated through diffusivity and vibrational-mode analyses performed using isotope tracers and density functional theory calculations. It was found that hydrogen diffusion along the 〈001〉 axis is very fast, even at relatively low temperatures (400 °C), but is considerably slower within the (001) plane. Using transitional state calculations, this diffusion behavior was determined to be the result of anisotropy in the migration barrier for interstitial hydrogen (H{sub i}). In addition, the two distinct vibrational modes observed in the optical spectrum were identified as the O-H stretching modes of Hi and the substitutional hydrogen at the tin sites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Temperature-dependent resistance switching in SrTiO{sub 3}

Resistance switching phenomena were studied by varying temperature in SrTiO{sub 3} single crystal. The resistance hysteresis loops appear at a certain temperature ranging from 340 K to 520 K. With the assistance of 375 nm ultraviolet continuous laser, the sample resistance is greatly reduced, leading to a stable effect than that in dark. These resistance switching phenomena only exist in samples with enough oxygen vacancies, which is confirmed by spherical aberration-corrected scanning transmission electron microscopy measurements, demonstrating an important role played by oxygen vacancies. At temperatures above 340 K, positively charged oxygen vacancies become mobile triggered by external electric field, and the resistance switching effect emerges. Our theoretical results based on drift-diffusion model reveal that the built-in field caused by oxygen vacancies can be altered under external electric field. Therefore, two resistance states are produced under the cooperative effect of built-in field and external field. However, the increasing mobility of oxygen vacancies caused by higher temperature promotes internal electric field to reach equilibrium states quickly, and suppresses the hysteresis loops above 420 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C{sub 11}, C{sub 12}, and C{sub 44}, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Extremely large and significantly anisotropic magnetoresistance in ZrSiS single crystals

Recently, the extremely large magnetoresistance (MR) observed in transition metal telluride, like WTe{sub 2}, attracted much attention because of the potential applications in magnetic sensor. Here, we report the observation of extremely large magnetoresistance as 3.0 × 10{sup 4}% measured at 2 K and 9 T magnetic field aligned along [001]-ZrSiS. The significant magnetoresistance change (∼1.4 × 10{sup 4}%) can be obtained when the magnetic field is titled from [001] to [011]-ZrSiS. These abnormal magnetoresistance behaviors in ZrSiS can be understood by electron-hole compensation and the open orbital of Fermi surface. Because of these superior MR properties, ZrSiS may be used in the magnetic sensors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optical studies of the uniaxial stress-induced orbital alignment of the Cr{sup 2+} centers in KZnF{sub 3} single crystal

Observation of an intense optical linear dichroism arising in cubic KZnF{sub 3}:Cr crystal at low temperatures under uniaxial stress applied along the four-fold axis is reported. Dichroism occurs in the range of the wide vibronic absorption band corresponding to {sup 5}E{sub g} → {sup 5}T{sub 2g} transition of the Cr{sup 2+} ions. Strain dependences of the dichroism value were studied at the temperatures of 2.0 K, 4.2 K, and 77 K. We associate our observations with the Jahn-Teller effect in the {sup 5}E{sub g} ground state of the Cr{sup 2+} ion. The model is proposed based on a redistribution of the centers between the minima of the E⨂e problem adiabatic potential that become inequivalent under uniaxial stress applied along the four-fold axis of the crystal. It is shown that random strains in the sample have to be taken into account to achieve the quantitative agreement of the model predictions with experimental data. It is found that random strains in the studied sample originate predominantly from point defects. Obtained parameter values are inversion splitting δ = 9.2 ± 1.6 cm{sup −1}, electron-strain coupling constant qV{sub ES} = 16 500 ± 600 cm{sup −1}, width of the random strain distribution w = (6.9 ± 0.5) ⋅ 10{sup −5}. It is shown also that the minima of the [CrF{sub 6}]{sup 4−} cluster adiabatic potential correspond to the elongated along the four-fold axes configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Improvement of electron mobility in La:BaSnO{sub 3} thin films by insertion of an atomically flat insulating (Sr,Ba)SnO{sub 3} buffer layer

One perovskite oxide, ASnO{sub 3} (A = Sr, Ba), is a candidate for use as a transparent conductive oxide with high electron mobility in single crystalline form. However, the electron mobility of films grown on SrTiO{sub 3} substrates does not reach the bulk value, probably because of dislocation scattering that originates from the large lattice mismatch. This study investigates the effect of insertion of bilayer BaSnO{sub 3} / (Sr,Ba)SnO{sub 3} for buffering this large lattice mismatch between La:BaSnO{sub 3} and SrTiO{sub 3} substrate. The insertion of 200-nm-thick BaSnO{sub 3} on (Sr,Ba)SnO{sub 3} bilayer buffer structures reduces the number of dislocations and improves surface smoothness of the films after annealing as proved respectively by scanning transmission electron microscopy and atomic force microscopy. A systematic investigation of BaSnO{sub 3} buffer layer thickness dependence on Hall mobility of the electron transport in La:BaSnO{sub 3} shows that the highest obtained value of mobility is 78 cm{sup 2}V{sup −1}s{sup −1} because of its fewer dislocations. High electron mobility films based on perovskite BaSnO{sub 3} can provide a good platform for transparent-conducting-oxide electronic devices and for creation of fascinating perovskite heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Single crystal CVD diamond membranes for betavoltaic cells

A single crystal diamond large area thin membrane was assembled as a p-doped/Intrinsic/Metal (PIM) structure and used in a betavoltaic configuration. When tested with a 20 keV electron beam from a high resolution scanning electron microscope, we measured an open circuit voltage (V{sub oc}) of 1.85 V, a charge collection efficiency (CCE) of 98%, a fill-factor of 80%, and a total conversion efficiency of 9.4%. These parameters are inherently linked to the diamond membrane PIM structure that allows full device depletion even at 0 V and are among the highest reported up to now for any other material tested for betavoltaic devices. It enables to drive a high short-circuit current I{sub sc} up to 7.12 μA, to reach a maximum power P{sub max} of 10.48 μW, a remarkable value demonstrating the high-benefit of diamond for the realization of long-life radioisotope based micro-batteries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetoelectric control of spin currents

The ability to control the spin current injection has been explored on a hybrid magnetoelectric system consisting of a (011)-cut ferroelectric lead magnesium niobate-lead titanate (PMNT) single crystal, a ferromagnetic FePt alloy, and a metallic Pt. With this PMNT/FePt/Pt structure we have been able to control the magnetic field position or the microwave excitation frequency at which the spin pumping phenomenon between FePt and Pt occurs. We demonstrate that the magnetoelectric heterostructure operating in the L-T (longitudinal magnetized-transverse polarized) mode couples the PMNT crystal to the magnetostrictive FePt/Pt bilayer, displaying a strong magnetoelectric coefficient of ∼140 Oe cm kV{sup −1}. Our results show that this mechanism can be effectively exploited as a tunable spin current intensity emitter and open the possibility to create an oscillating or a bistable switch to effectively manipulate spin currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Direct synthesis of ultrathin SOI structure by extremely low-energy oxygen implantation

We performed extremely low-energy {sup 16}O{sup +} implantation at 10 keV (R{sub p} ∼ 25 nm) followed by annealing aiming at directly synthesizing an ultrathin Si layer separated by a buried SiO{sub 2} layer in Si(001) substrates, and then investigated feasible condition of recrystallization and stabilization of the superficial Si and the buried oxide layer by significantly low temperature annealing. The elemental compositions were analyzed by Rutherford backscattering (RBS) and secondary ion mass spectroscopy (SIMS). The crystallinity of the superficial Si layer was quantitatively confirmed by ananlyzing RBS-channeling spectra. Cross-sectional morphologies and atomic configurations were observed by transmission electron microscope (TEM). As a result, we succeeded in directly synthesizing an ultrathin single-crystalline silicon layer with ≤20 nm thick separated by a thin buried stoichiometric SiO{sub 2} layer with ≤20 nm thick formed by extremely low-energy {sup 16}O{sup +} implantation followed by surprisingly low temperature annealing at 1050{sup ∘} C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene

Pristine single crystal graphene is the strongest known two-dimensional material, and its nonlinear anisotropic mechanical properties are well understood from the atomic length scale up to a continuum description. However, experiments indicate that grain boundaries in the polycrystalline form reduce the mechanical behavior of polycrystalline graphene. Herein, we perform atomistic-scale molecular dynamics simulations of the deformation and fracture of graphene grain boundaries and express the results as continuum cohesive zone models (CZMs) that embed notions of the grain boundary ultimate strength and fracture toughness. To facilitate energy balance, we employ a new methodology that simulates a quasi-static controlled crack propagation which renders the kinetic energy contribution to the total energy negligible. We verify good agreement between Griffith's critical energy release rate and the work of separation of the CZM, and we note that the energy of crack edges and fracture toughness differs by about 35%, which is attributed to the phenomenon of bond trapping. This justifies the implementation of the CZM within the context of the finite element method (FEM). To enhance computational efficiency in the FEM implementation, we discuss the use of scaled traction-separation laws (TSLs) for larger element sizes. As a final result, we have established that the failure characteristics of pristine graphene and high tilt angle bicrystals differ by less than 10%. This result suggests that one could use a unique or a few typical TSLs as a good approximation for the CZMs associated with the mechanical simulations of the polycrystalline graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Lattice damage and compositional changes in Xe ion irradiated In{sub x}Ga{sub 1-x}N (x = 0.32−1.0) single crystals

Lattice disorder and compositional changes in In{sub x}Ga{sub 1-x}N (x = 0.32, 0.47, 0.7, 0.8, and 1.0) films on GaN/Al{sub 2}O{sub 3} substrates, induced by room-temperature irradiation of 5 MeV Xe ions, have been investigated using both Rutherford backscattering spectrometry under ion-channeling conditions and time-of-flight secondary ion mass spectrometry. The results show that for a fluence of 3 × 10{sup 13 }cm{sup −2}, the relative level of lattice disorder in In{sub x}Ga{sub 1-x}N increases monotonically from 59% to 90% with increasing indium concentration x from 0.32 to 0.7; a further increase in x up to 1.0 leads to little increase in the disorder level. In contrast to Ga-rich In{sub x}Ga{sub 1-x}N (x = 0.32 and 0.47), significant volume swelling of up to ∼25% accompanied with oxidation in In-rich In{sub x}Ga{sub 1-x}N (x = 0.7, 0.8, and 1.0) is observed. In addition, irradiation-induced atomic mixing occurs at the interface of In-rich In{sub x}Ga{sub 1-x}N and GaN. The results from this study indicate an extreme susceptibility of the high In-content In{sub x}Ga{sub 1-x}N to heavy-ion irradiation, and suggest that cautions must be exercised in applying ion-implantation techniques to these materials at room temperature. Further studies of the irradiation behavior at elevated temperatures are warranted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Synthesis of BiFeO{sub 3} thin films on single-terminated Nb : SrTiO{sub 3} (111) substrates by intermittent microwave assisted hydrothermal method

We report on a simple and fast procedure to create arrays of atomically flat terraces on single crystal SrTiO{sub 3} (111) substrates and the deposition of ferroelectric BiFeO{sub 3} thin films on such single-terminated surfaces. A microwave-assisted hydrothermal method in deionized water and ammonia solution selectively removes either (SrO{sub 3}){sup 4−} or Ti{sup 4+} layers to ensure the same chemical termination on all terraces. Measured step heights of 0.225 nm (d{sub 111}) and uniform contrast in the phase image of the terraces confirm the single termination in pure and Nb doped SrTiO{sub 3} single crystal substrates. Multiferroic BiFeO{sub 3} thin films were then deposited by the same microwave assisted hydrothermal process on Nb : SrTiO{sub 3} (111) substrates. Bi(NO{sub 3}){sub 3} and Fe(NO{sub 3}){sub 3} along with KOH served as the precursors solution. Ferroelectric behavior of the BiFeO{sub 3} films on Nb : SrTiO{sub 3} (100) substrates was verified by piezoresponse force microscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Single-crystal-like GdNdO{sub x} thin films on silicon substrates by magnetron sputtering and high-temperature annealing for crystal seed layer application

Single-crystal-like rare earth oxide thin films on silicon (Si) substrates were fabricated by magnetron sputtering and high-temperature annealing processes. A 30-nm-thick high-quality GdNdO{sub x} (GNO) film was deposited using a high-temperature sputtering process at 500°C. A Gd{sub 2}O{sub 3} and Nd{sub 2}O{sub 3} mixture was used as the sputtering target, in which the proportions of Gd{sub 2}O{sub 3} and Nd{sub 2}O{sub 3} were controlled to make the GNO’s lattice parameter match that of the Si substrate. To further improve the quality of the GNO film, a post-deposition annealing process was performed at a temperature of 1000°C. The GNO films exhibited a strong preferred orientation on the Si substrate. In addition, an Al/GNO/Si capacitor was fabricated to evaluate the dielectric constant and leakage current of the GNO films. It was determined that the single-crystal-like GNO films on the Si substrates have potential for use as an insulator layer for semiconductor-on-insulator and semiconductor/insulator multilayer applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗