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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Model for temperature-dependent magnetization of nanocrystalline materials

A magnetization model of nanocrystalline materials incorporating intragrain anisotropies, intergrain interactions, and texture effects has been extended to include the thermal fluctuations. The method relies on the stochastic Landau–Lifshitz–Gilbert theory of magnetization dynamics and permits to study the magnetic properties of nanocrystalline materials at arbitrary temperature below the Currie temperature. The model has been used to determine the intergrain exchange constant and grain boundary anisotropy constant of nanocrystalline Ni at 100 K and 298 K. It is found that the thermal fluctuations suppress the strength of the intergrain exchange coupling and also reduce the grain boundary anisotropy. In comparison with its value at 2 K, the interparticle exchange constant decreases by 16% and 42% and the grain boundary anisotropy constant decreases by 28% and 40% at 100 K and 298 K, respectively. An application of the model to study the grain size-dependent magnetization indicates that when the thermal activation energy is comparable to the free energy of grains, the decrease in the grain size leads to the decrease in the magnetic permeability and saturation magnetization. The mechanism by which the grain size influences the magnetic properties of nc–Ni is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Direct growth of nanocrystalline hexagonal boron nitride films on dielectric substrates

Atomically thin hexagonal-boron nitride (h-BN) films are primarily synthesized through chemical vapor deposition (CVD) on various catalytic transition metal substrates. In this work, a single-step metal-catalyst-free approach to obtain few- to multi-layer nanocrystalline h-BN (NCBN) directly on amorphous SiO{sub 2}/Si and quartz substrates is demonstrated. The as-grown thin films are continuous and smooth with no observable pinholes or wrinkles across the entire deposited substrate as inspected using optical and atomic force microscopy. The starting layers of NCBN orient itself parallel to the substrate, initiating the growth of the textured thin film. Formation of NCBN is due to the random and uncontrolled nucleation of h-BN on the dielectric substrate surface with no epitaxial relation, unlike on metal surfaces. The crystallite size is ∼25 nm as determined by Raman spectroscopy. Transmission electron microscopy shows that the NCBN formed sheets of multi-stacked layers with controllable thickness from ∼2 to 25 nm. The absence of transfer process in this technique avoids any additional degradation, such as wrinkles, tears or folding and residues on the film which are detrimental to device performance. This work provides a wider perspective of CVD-grown h-BN and presents a viable route towards large-scale manufacturing of h-BN substrates and for coating applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Study of ultrasonic characterization and propagation in austenitic welds: The MOSAICS project

Regulatory requirements enforce a volumetric inspection of welded components of nuclear equipments. However, the multi-pass austenitic welds are characterized by anisotropic and heterogeneous structures which lead to numerous disturbances of the ultrasonic beam. The MOSAICS project supported by the ANR (French National Research Agency) aims at matching various approaches to improve the prediction of the ultrasonic testing in those welds. The first stage consists in characterizing the weld structure (determination of the columnar grain orientation and measurements of elastic constants and attenuation coefficients). The techniques of characterization provide input data for the modeling codes developed in another task of the project. For example, a 3D version of the finite elements code ATHENA is developed by EDF R and D to take into account anisotropic texture in any direction. Semi-analytical models included in CIVA software are also improved to better predict the ultrasonic propagation in highly anisotropic and heterogeneous structures. The last stage deals with modeling codes validation based on experimental inspections on representative mock-ups containing calibrated defects. The objective of this paper is to give an overview of the MOSAICS project and to present specific results illustrating the various tasks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Analysis of critically refracted longitudinal waves

Fabrication processes, such as, welding, forging, and rolling can induce residual stresses in metals that will impact product performance and phenomena such as cracking and corrosion. To better manage residual stress tools are needed to map their distribution. The critically refracted ultrasonic longitudinal (LCR) wave is one such approach that has been used for residual stress characterization. It has been shown to be sensitive to stress and less sensitive to the effects of the texture of the material. Although the LCR wave is increasingly widely applied, the factors that influence the formation of the LCR beam are seldom discussed. This paper reports a numerical model used to investigate the transducers' parameters that can contribute to the directionality of the LCR wave and hence enable performance optimization when used for industrial applications. An orthogonal test method is used to study the transducer parameters which influence the LCR wave beams. This method provides a design tool that can be used to study and optimize multiple parameter experiments and it can identify which parameter or parameters are of most significance. The simulation of the sound field in a 2-D 'water-steel' model is obtained using a Spatial Fourier Analysis method. The effects of incident angle, standoff, the aperture and the center frequency of the transducer were studied. Results show that the aperture of the transducer, the center frequency and the incident angle are the most important factors in controlling the directivity of the resulting LCR wave fields.

42 ENGINEERING↗
DOE OSTI2015

Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics

We report an efficient atom-scale reconstruction method that consists of combining the Hybrid Reverse Monte Carlo algorithm (HRMC) with Molecular Dynamics (MD) in the framework of a simulated annealing technique. In the spirit of the experimentally constrained molecular relaxation technique [Biswas et al., Phys. Rev. B 69, 195207 (2004)], this modified procedure offers a refined strategy in the field of reconstruction techniques, with special interest for heterogeneous and disordered solids such as amorphous porous materials. While the HRMC method generates physical structures, thanks to the use of energy penalties, the combination with MD makes the method at least one order of magnitude faster than HRMC simulations to obtain structures of similar quality. Furthermore, in order to ensure the transferability of this technique, we provide rational arguments to select the various input parameters such as the relative weight ω of the energy penalty with respect to the structure optimization. By applying the method to disordered porous carbons, we show that adsorption properties provide data to test the global texture of the reconstructed sample but are only weakly sensitive to the presence of defects. In contrast, the vibrational properties such as the phonon density of states are found to be very sensitive to the local structure of the sample.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Gate controlled electronic transport in monolayer MoS{sub 2} field effect transistor

The electronic spin and valley transport properties of a monolayer MoS{sub 2} are investigated using the non-equilibrium Green's function formalism combined with density functional theory. Due to the presence of strong Rashba spin orbit interaction (RSOI), the electronic valence bands of monolayer MoS{sub 2} are split into spin up and spin down Zeeman-like texture near the two inequivalent vertices K and K′ of the first Brillouin zone. When the gate voltage is applied in the scattering region, an additional strong RSOI is induced which generates an effective magnetic field. As a result, electron spin precession occurs along the effective magnetic field, which is controlled by the gate voltage. This, in turn, causes the oscillation of conductance as a function of the magnitude of the gate voltage and the length of the gate region. This current modulation due to the spin precession shows the essential feature of the long sought Datta-Das field effect transistor (FET). From our results, the oscillation periods for the gate voltage and gate length are found to be approximately 2.2 V and 20.03a{sub B} (a{sub B} is Bohr radius), respectively. These observations can be understood by a simple spin precessing model and indicate that the electron behaviors in monolayer MoS{sub 2} FET are both spin and valley related and can easily be controlled by the gate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Two-dimensional X-ray diffraction and transmission electron microscopy study on the effect of magnetron sputtering atmosphere on GaN/SiC interface and gallium nitride thin film crystal structure

The growth mechanisms of high quality GaN thin films on 6H-SiC by sputtering were investigated by X-ray diffraction (XRD) and scanning transmission electron microscopy (STEM). The XRD θ-2θ scans show that high quality (0002) oriented GaN was deposited on 6H-SiC by reactive magnetron sputtering. Pole figures obtained by 2D-XRD clarify that GaN thin films are dominated by (0002) oriented wurtzite GaN and (111) oriented zinc-blende GaN. A thin amorphous silicon oxide layer on SiC surfaces observed by STEM plays a critical role in terms of the orientation information transfer from the substrate to the GaN epilayer. The addition of H{sub 2} into Ar and/or N{sub 2} during sputtering can reduce the thickness of the amorphous layer. Moreover, adding 5% H{sub 2} into Ar can facilitate a phase transformation from amorphous to crystalline in the silicon oxide layer and eliminate the unwanted (33{sup ¯}02) orientation in the GaN thin film. Fiber texture GaN thin films can be grown by adding 10% H{sub 2} into N{sub 2} due to the complex reaction between H{sub 2} and N{sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fabrication and characterization of ZnO:In thin film as photoanode for DSSC using natural fruit dyes

Dye synthesized solar cell (DSSC) is the third generation solar cell and is considered as low cost solar cell as it does not involved neither complicated fabrication process nor expensive materials. DSSC is made of two conductive glasses, photoanode, counter electrode, electrolyte and dye. Previously, majority of the researchers have been using titanium dioxide and ruthenium as the photoanode and dye respectively. This project is carried out to produce a lower cost DSSC by using natural fruit as the dye and exploring the potential of zinc oxide (ZnO) and indium (In) as the photoanode. The morphology of the thin film surfaces were analyzed using scanning electron microscopy which shows that the increment of indium dopant changes the rough surface texture of the thin film and directly reduces the empty spaces between the particles. Theoretically, this structure can help to reduce the light reflection on the solar cell surface. The thin ZnO:In films are immersed in 3 different fruit dyes (plum, apple and orange). The electrical properties of the DSSCs are displayed in the I-V curves and from this research, it shows that the highest efficiency of DSSC is gained from the dopant combination of ZnO{sub 0.8}In{sub 0.2} for all the dyes. The best efficiency of this research is the DSSC using plum dye with 0.34% compared to apple dye and orange dye which give 0.23% and 0.19% respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Landslide hazard mapping with selected dominant factors: A study case of Penang Island, Malaysia

Landslide is one of the destructive natural geohazards in Malaysia. In addition to rainfall as triggering factos for landslide in Malaysia, topographical and geological factors play important role in the landslide susceptibility analysis. Conventional topographic factors such as elevation, slope angle, slope aspect, plan curvature and profile curvature have been considered as landslide causative factors in many research works. However, other topographic factors such as diagonal length, surface area, surface roughness and rugosity have not been considered, especially for the research work in landslide hazard analysis in Malaysia. This paper presents landslide hazard mapping using Frequency Ratio (FR) and the study area is Penang Island of Malaysia. Frequency ratio approach is a variant of probabilistic method that is based on the observed relationships between the distribution of landslides and each landslide-causative factor. Landslide hazard map of Penang Island is produced by considering twenty-two (22) landslide causative factors. Among these twenty-two (22) factors, fourteen (14) factors are topographic factors. They are elevation, slope gradient, slope aspect, plan curvature, profile curvature, general curvature, tangential curvature, longitudinal curvature, cross section curvature, total curvature, diagonal length, surface area, surface roughness and rugosity. These topographic factors are extracted from the digital elevation model of Penang Island. The other eight (8) non-topographic factors considered are land cover, vegetation cover, distance from road, distance from stream, distance from fault line, geology, soil texture and rainfall precipitation. After considering all twenty-two factors for landslide hazard mapping, the analysis is repeated with fourteen dominant factors which are selected from the twenty-two factors. Landslide hazard map was segregated into four categories of risks, i.e. Highly hazardous area, Hazardous area, Moderately hazardous area and Not hazardous area. The maps was assessed using ROC (Rate of Curve) based on the area under the curve method (AUC). The result indicates an increase of accuracy from 77.76% (with all 22 factors) to 79.00% (with 14 dominant factors) in the prediction of landslide occurrence.

58 GEOSCIENCES↗
DOE OSTI2015

Effect of Ar{sup +} ion irradiation on the microstructure of pyrolytic carbon

Pyrolytic carbon (PyC) coatings prepared by chemical vapor deposition were irradiated by 300 keV Ar{sup +} ions. Then, atomic force microscopy, synchrotron-based grazing incidence X-ray diffraction, Raman spectroscopy, X-ray photoemission spectroscopy, and transmission electron microscopy were employed to study how Ar{sup +} irradiation affects the microstructure of PyC, including the microstructural damage mechanisms and physics driving these phenomena. The 300 keV Ar{sup +} ion irradiation deteriorated the structure along the c-axis, which increased the interlayer spacing between graphene layers. With increasing irradiation dose, the density of defect states on the surface of PyC coating increases, and the basal planes gradually loses their initial ordering resulting in breaks in the lattice and turbulence at the peak damage dose reaches 1.58 displacement per atom (dpa). Surprisingly, the PyC becomes more textured as it becomes richer in structural defects with increasing irradiation dose.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Chromonic liquid crystalline nematic phase exhibited in binary mixture of two liquid crystals

A binary mixture of abietic acid and orthophosphoric acid (H{sub 3}PO{sub 4}) exhibits co-existence of biphasic region of Nematic+Isotropic (N+I), lyotropic Nematic (ND) and Smectic-G (SmG) phases. The mixture exhibits N+I, N and SmG phases at different concentrations and at different temperatures. Mixtures with all concentrations of abietic acid exhibit I→N+I→N→SmG phases sequentially when the specimen is cooled from its isotropic melt. These phases have been characterized by using differential scanning calorimetric, X-ray diffraction, and optical texture studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

In-situ synthesis of Au nano particles of co-existing morphologies in liquid crystalline matrix

The present study describes the in-situ synthesis of Au nano particles (Au-NP) in the room temperature nematic liquid crystalline (LC) substance MBBA (N-4 methoxybenzylidene 4 butylaniline) without any external reducing or stabilizing agents. UV-Visible absorption and fluorescence spectroscopy clearly show formation of Au-NP within the LC matrix through the plasmon resonance peak for the NPs and EDAX measurements confirm this formation. Transmission electron Microscopy shows co-existence of spherical and prismatic NPs. FTIR spectroscopy shows a considerable shift in the C=N stretch band pointing to the location of the growth centre of the NPs. Polarization microscopy data indicates a definite phase ordering and texture transformation from Nematic to highly ordered smectic mesophase.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation of titanium carbonitride film by laser treatment: Structural and transport properties

In-plane and Out-of-plane Grazing incidence X-ray diffraction is used to characterize the preferred orientation present in the titanium carbonitride films using ADXRD beamline at INDUS 2 synchrotron radiation source. GIXRD shows the formation of mixture of FCCTiC{sub x}N{sub (1-x)} films for different values of x along with the solid solution. From the in-plane and out-of-plane XRD measurements, we have observed that a specific texture along the c-axis of Ti has been formed during the laser treatment process. Due to the diffusion of C and N into Ti, the resistance of the specimen has been decreases with respect to the resistance of pure Ti sheet. The formed phases are stable and there is no structural relaxation has been observed during annealing process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Tuning giant anomalous Hall resistance ratio in perpendicular Hall balance

Anomalous Hall effect at room temperature in perpendicular Hall balance with a core structure of [Pt/Co]{sub 4}/NiO/[Co/Pt]{sub 4} has been tuned by functional CoO layers, where [Pt/Co]{sub 4} multilayers exhibit perpendicular magnetic anisotropy. A giant Hall resistance ratio up to 69 900% and saturation Hall resistance (R{sub S}{sup P}) up to 2590 mΩ were obtained in CoO/[Pt/Co]{sub 4}/NiO/[Co/Pt]{sub 4}/CoO system, which is 302% and 146% larger than that in the structure without CoO layers, respectively. Transmission electron microscopy shows highly textured [Co/Pt]{sub 4} multilayers and oxide layers with local epitaxial relations, indicating that the crystallographic structure has significant influence on spin dependent transport properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Compositional modulated atomic layer stacking and uniaxial magnetocrystalline anisotropy of CoPt alloy sputtered films with close-packed plane orientation

An atomic layer stacking structure in hexagonal close packed (hcp) Co{sub 100−x}Pt{sub x} alloy films with c-plane sheet texture was directly observed by a high-angle annular dark-field imaging scanning transmission electron microscopy. The analysis of sequential and/or compositional atomic layer stacking structure and uniaxial magnetocrystalline anisotropy (K{sub u} = K{sub u1} + K{sub u2}) revealed that (1) integrated intensity of the superlattice diffraction takes the maximum at x = 20 at. % and shows broadening feature against x for the film fabricated under the substrate temperature (T{sub sub}) of 400 °C. (2) Compositional separation structure in atomic layers is formed for the films fabricated under T{sub sub} = 400 °C. A sequential alternative stacking of atomic layers with different compositions is hardly formed in the film with x = 50 at. %, whereas easily formed in the film with x = 20 at. %. This peculiar atomic layer stacking structure consists of in-plane-disordered Pt-rich and Pt-poor layers, which is completely different from the so-called atomic site ordered structure. (3) A face centered cubic atomic layer stacking as faults appeared in the host hcp atomic layer stacking exists in accompanies with irregularities for the periodicity of the compositional modulation atomic layers. (4) K{sub u1} takes the maximum of 1.4 × 10{sup 7 }erg/cm{sup 3} at around x = 20 at. %, whereas K{sub u2} takes the maximum of 0.7 × 10{sup 7 }erg/cm{sup 3} at around x = 40 at. %, which results in the maximum of 1.8 × 10{sup 7 }erg/cm{sup 3} of K{sub u} at x = 30 at. % and a shoulder in compositional dependence of K{sub u} in the range of x = 30–60 at. %. Not only compositional separation of atomic layers but also sequential alternative stacking of different compositional layers is quite important to improve essential uniaxial magnetocrystalline anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Perpendicular exchange bias behaviors of CoPt/IrMn and CoPt/FeMn bilayers: A comparative study

In this study, FeMn was introduced as an antiferromagnetic (AFM) layer to couple with a single-layered Co{sub 49}Pt{sub 51} alloy thin film, and it was compared with a Co{sub 49}Pt{sub 51}/IrMn bilayer system in exchange bias (EB) effect, to explore the mechanism of spontaneous perpendicular exchange bias (PEB), which has been recently observed in CoPt/IrMn bilayers. Bilayers of CoPt/IrMn and CoPt/FeMn were prepared under the same conditions by sputtering at room temperature without any inducing field. Although PEB was observed in as-grown CoPt/FeMn bilayers, the loop shape and PEB behavior were found to exhibit different characteristics from those of CoPt/IrMn bilayers. The CoPt (5 nm)/FeMn (10 nm) bilayer has a sheared loop that is similar to a double-shifted loop and a much lower squareness ratio (SQR = 0.52) and exchange bias field (H{sub e} = 180 Oe) than the CoPt (5 nm)/IrMn (10 nm) system, which has a rectangular loop shape and a high SQR of 0.97 and large H{sub e} of 290 Oe. The two systems present entirely different dependences of PEB on the thickness of the AFM layer. CoPt/IrMn exhibits behavior that is typical of most EB systems, but for CoPt/FeMn, this dependence is more complicated with an unusual peak at an AFM layer thickness of 10 nm. Based on the dissimilar loop shapes and dependences of PEB on AFM thickness, the mechanisms of the spontaneously established PEB in these two systems are considered to differ. Investigations of cross-sectional transmission electron microscopy revealed no apparent difference between the interfacial microstructures of the two systems. X-ray diffraction studies demonstrated the 〈111〉 texture of both systems. Therefore, different interfacial spin configurations may be responsible for the dissimilar PEB behaviors in these two FM/AFM bilayer systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Study of perpendicular anisotropy L1{sub 0}-FePt pseudo spin valves using a micromagnetic trilayer model

A trilayer micromagnetic model based on the Landau-Lifshitz-Bloch equation of motion is utilized to study the properties of L1{sub 0}-FePt/TiN/L1{sub 0}-FePt pseudo spin valves (PSVs) in direct comparison with experiment. Theoretical studies give an insight on the crystallographic texture, magnetic properties, reversal behavior, interlayer coupling effects, and magneto-transport properties of the PSVs, in particular, with varying thickness of the top L1{sub 0}-FePt and TiN spacer. We show that morphological changes in the FePt layers, induced by varying the FePt layer thickness, lead to different hysteresis behaviors of the samples, caused by changes in the interlayer and intralayer exchange couplings. Such effects are important for the optimization of the PSVs due to the relationship between the magnetic properties, domain structures, and the magnetoresistance of the device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Static property and current-driven precession of 2π-vortex in nano-disk with Dzyaloshinskii-Moriya interaction

An interesting type of skyrmion-like spin texture, 2π-vortex, is obtained in a thin nano-disk with Dzyaloshinskii-Moriya interaction. We have simulated the existence of 2π-vortex by micromagnetic method. Furthermore, the spin polarized current is introduced in order to drive the motion of 2π-vortex in a nano-disk with diameter 2 R = 140 nm. When the current density matches with the current injection area, 2π-vortex soon reaches a stable precession (3∼4 ns). The relationship between the precession frequency of 2π-vortex and the current density is almost linear. It may have potential use in spin torque nano-oscillators.

36 MATERIALS SCIENCE↗

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