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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Influence of crystal orientation and ion bombardment on the nitrogen diffusivity in single-crystalline austenitic stainless steel

The nitrogen diffusivity in single-crystalline AISI 316L austenitic stainless steel (ASS) during ion nitriding has been investigated at different crystal orientations ((001), (110), (111)) under variations of ion flux (0.3-0.7 mA cm{sup -2}), ion energy (0.5-1.2 keV), and temperature (370-430 deg. C). The nitrogen depth profiles obtained from nuclear reaction analysis are in excellent agreement with fits using the model of diffusion under the influence of traps, from which diffusion coefficients were extracted. At fixed ion energy and flux, the diffusivity varies by a factor up to 2.5 at different crystal orientations. At (100) orientation, it increases linearly with increasing ion flux or energy. The findings are discussed on the basis of atomistic mechanisms of interstitial diffusion, potential lattice distortions, local decomposition, and ion-induced lattice vibrational excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Growth of [010] oriented {alpha}-MoO{sub 3} nanorods by pulsed electron beam deposition

Arrays of vertically aligned, [010] oriented {alpha}-MoO{sub 3} nanorods were grown on planar silicon substrates by pulsed electron beam deposition. The morphology and structure of the nanorods as well as their growth mechanism were investigated. These [010] oriented nanorods exhibited a good field emission performance with a turn-on field of 3.6 V/{mu}m. As the space between layers of the [010] oriented nanorods is large, their formation may be also meaningful for exploring the gas sensing and energy storage properties of layered oxides like {alpha}-MoO{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Growth of oriented Au nanostructures: Role of oxide at the interface

We report on the formation of oriented gold nanostructures on Si(100) substrate by annealing procedures in low vacuum ({approx_equal}10{sup -2} mbar) and at high temperature ({approx_equal}975 deg. C). Various thicknesses of gold films have been deposited with SiO{sub x} (using high vacuum thermal evaporation) and without SiO{sub x} (using molecular beam epitaxy) at the interface on Si(100). Electron microscopy measurements were performed to determine the morphology, orientation of the structures and the nature of oxide layer. Interfacial oxide layer, low vacuum and high temperature annealing conditions are found to be necessary to grow oriented gold structures. These gold structures can be transferred by simple scratching method.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Orientation-dependent binding energy of graphene on palladium

Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer, we have identified a specific four-atom carbon cluster that is responsible for the local bonding of graphene to Pd(111). The areal density of such clusters varies with the in-plane orientation of graphene, causing the binding energy to change accordingly. Similar investigations can also apply to other metal substrates and suggests that physical, chemical, and mechanical properties of graphene may be controlled by changing its orientation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Influence of oriented topological defects on the mechanical properties of carbon nanotube heterojunctions

The mechanical properties of finite-length (5,0)/(8,0) single-walled carbon nanotube (SWCNT) heterojunctions with manipulated topological defects are investigated using molecular dynamics simulation calculations. The results show that the mechanical properties and deformation behavior of SWCNT heterojunctions are mainly affected not only by the diameter of the thinner segment of the SWCNT heterojunction but also by the orientation of the heptagon-heptagon (7-7) pair in the junction region. Moreover, the orientation of the 7-7 pair strongly affects those properties in the compression loading than those in tensile loading. Finally, it is found that the location of buckling deformation in the heterojunctions is dependent on the orientation of the 7-7 pair in the compression.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effects of substrate temperature, substrate orientation, and energetic atomic collisions on the structure of GaN films grown by reactive sputtering

The combined effects of substrate temperature, substrate orientation, and energetic particle impingement on the structure of GaN films grown by reactive radio-frequency magnetron sputtering are investigated. Monte-Carlo based simulations are employed to analyze the energies of the species generated in the plasma and colliding with the growing surface. Polycrystalline films grown at temperatures ranging from 500 to 1000 °C clearly showed a dependence of orientation texture and surface morphology on substrate orientation (c- and a-plane sapphire) in which the (0001) GaN planes were parallel to the substrate surface. A large increase in interplanar spacing associated with the increase in both a- and c-parameters of the hexagonal lattice and a redshift of the optical bandgap were observed at substrate temperatures higher than 600 °C. The results showed that the tensile stresses produced during the film's growth in high-temperature deposition ranges were much larger than the expected compressive stresses caused by the difference in the thermal expansion coefficients of the film and substrate in the cool-down process after the film growth. The best films were deposited at 500 °C, 30 W and 600 °C, 45 W, which corresponds to conditions where the out diffusion from the film is low. Under these conditions the benefits of the temperature increase because of the decrease in defect density are greater than the problems caused by the strongly strained lattice that occurr at higher temperatures. The results are useful to the analysis of the growth conditions of GaN films by reactive sputtering.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effect of the substrate orientation on the formation of He-plates in Si

The effect of the crystalline orientation on the implantation-induced strain/stress and on the formation of He-plates was studied by combining high-resolution X-ray scattering and transmission electron microscopy. The highest strains are obtained in (001)-oriented implanted substrates regardless of the fluence and of the channeling effects. The anisotropic properties of the silicon that generate an anisotropic elastic response of the substrate were taken into account to explain these different values of strain. Upon specific thermal annealing, it is shown that the formation of He-plates occurs only in the (001) habit planes regardless of the orientation of the substrates, non-tilted and tilted (001)-, (110)-, and (111)-substrates. Moreover, the distribution of He-plates in the (001) variants was found to be strongly dependent on the angle of the habit plane with the surface and on the intensity of the implantation-induced strain/stress. The implantation-induced stress thus favors the formation of He-plates in specific planes (of low angle with the surface) forming different defect configurations. The nucleation and growth of He-plates are thus discussed with regard to the implantation-induced stress.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Highly oriented polycrystalline Cu{sub 2}O film formation using RF magnetron sputtering deposition for solar cells

Room temperature sputtering deposition and re-crystallization of the deposited thin films by rapid thermal annealing have been evaluating in detail as a formation method of Cu{sub 2}O active layer for solar cells, which minimize thermal budget in fabrication processes. Single phase polycrystalline Cu{sub 2}O films were obtained by a magnetron rf sputtering deposition and its crystallinity and electrical characteristics were controlled by the annealing. Hall mobility was improved up to 17 cm{sup 2}V{sup −1}s{sup −1} by the annealing at 600°C for 30s. Since this value was smaller than 47 cm{sup 2}V{sup −1}s{sup −1} of the film deposited under thermal equilibrium state using pulsed laser deposition at 600°C, some contrivances were necessary to compensate the deficiency. It was understood that the sputter-deposited Cu{sub 2}O films on (111)-oriented Pt films were strongly oriented to (111) face also by the self-assembly and the crystallinity was improved by the annealing preserving its orientation. The sputter-deposited film quality was expected to become equivalent to the pulsed laser deposition film from the results of X-ray diffractometry and photoluminescence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB source code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures and lattice defects accumulation

The influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures (LIPSS) has been investigated on a polycrystalline nickel sample. Electron Backscatter Diffraction characterization has been exploited to provide structural information within the laser spot on irradiated samples to determine the dependence of LIPSS formation and lattice defects (stacking faults, twins, dislocations) upon the crystal orientation. Significant differences are observed at low-to-medium number of laser pulses, outstandingly for (111)-oriented surface which favors lattice defects formation rather than LIPSS formation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Communication: Orientational self-ordering of spin-labeled cholesterol analogs in lipid bilayers in diluted conditions

Lipid-cholesterol interactions are responsible for different properties of biological membranes including those determining formation in the membrane of spatial inhomogeneities (lipid rafts). To get new information on these interactions, electron spin echo (ESE) spectroscopy, which is a pulsed version of electron paramagnetic resonance (EPR), was applied to study 3β-doxyl-5α-cholestane (DCh), a spin-labeled analog of cholesterol, in phospholipid bilayer consisted of equimolecular mixture of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine and 1,2-dioleoyl-sn-glycero-3-phosphocholine. DCh concentration in the bilayer was between 0.1 mol.% and 4 mol.%. For comparison, a reference system containing a spin-labeled 5-doxyl-stearic acid (5-DSA) instead of DCh was studied as well. The effects of “instantaneous diffusion” in ESE decay and in echo-detected (ED) EPR spectra were explored for both systems. The reference system showed good agreement with the theoretical prediction for the model of spin labels of randomly distributed orientations, but the DCh system demonstrated remarkably smaller effects. The results were explained by assuming that neighboring DCh molecules are oriented in a correlative way. However, this correlation does not imply the formation of clusters of cholesterol molecules, because conventional continuous wave EPR spectra did not show the typical broadening due to aggregation of spin labels and the observed ESE decay was not faster than in the reference system. So the obtained data evidence that cholesterol molecules at low concentrations in biological membranes can interact via large distances of several nanometers which results in their orientational self-ordering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Magnetic properties of in-plane oriented barium hexaferrite thin films prepared by direct current magnetron sputtering

In-plane c-axis oriented Ba-hexaferrite (BaM) thin films were prepared on a-plane (112{sup ¯}0) sapphire (Al{sub 2}O{sub 3}) substrates by DC magnetron sputtering followed by ex-situ annealing. The DC magnetron sputtering was demonstrated to have obvious advantages over the traditionally used RF magnetron sputtering in sputtering rate and operation simplicity. The sputtering power had a remarkable influence on the Ba/Fe ratio, the hematite secondary phase, and the grain morphology of the as-prepared BaM films. Under 80 W of sputtering power, in-plane c-axis highly oriented BaM films were obtained. These films had strong magnetic anisotropy with high hysteresis loop squareness (M{sub r}/M{sub s} of 0.96) along the in-plane easy axis and low M{sub r}/M{sub s} of 0.03 along the in-plane hard axis. X-ray diffraction patterns and pole figures revealed that the oriented BaM films grew via an epitaxy-like growth process with the crystallographic relationship BaM (101{sup ¯}0)//α-Fe{sub 2}O{sub 3}(112{sup ¯}0)//Al{sub 2}O{sub 3}(112{sup ¯}0)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Theoretical calculations of rotationally inelastic collisions of He with NaK(A {sup 1}Σ{sup +}): Transfer of population, orientation, and alignment

We have performed extensive calculations to investigate thermal energy, rotationally inelastic collisions of NaK (A{sup 1}Σ{sup +}) with He. We determined a potential energy surface using a multi-reference configuration interaction wave function as implemented by the GAMESS electronic structure code, and we have performed coupled channel scattering calculations using the Arthurs and Dalgarno formalism. We also calculate the Grawert coefficients B{sub λ}(j, j′) for each j → j′ transition. These coefficients are used to determine the probability that orientation and alignment are preserved in collisions taking place in a cell environment. The calculations include all rotational levels with j or j′ between 0 and 50, and total (translational and rotational) energies in the range 0.0002–0.0025 a.u. (∼44–550 cm{sup −1}). The calculated cross sections for transitions with even values of Δj tend to be larger than those for transitions with odd Δj, in agreement with the recent experiments of Wolfe et al. (J. Chem. Phys. 134, 174301 (2011)). The calculations of the energy dependence of the cross sections and the calculations of the fraction of orientation and alignment preserved in collisions also exhibit distinctly different behaviors for odd and even values of Δj. The calculations also indicate that the average fraction of orientation or alignment preserved in a transition becomes larger as j increases. We interpret this behavior using the semiclassical model of Derouard, which also leads to a simple way of visualizing the distribution of the angles between the initial and final angular momentum vectors j and j′. Finally, we compare the exact quantum results for j → j′ transitions with results based on the simpler, energy sudden approximation. That approximation is shown to be quite accurate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermal properties of halogen-ethane glassy crystals: Effects of orientational disorder and the role of internal molecular degrees of freedom

The thermal conductivity, specific heat, and specific volume of the orientational glass former 1,1,2-trichloro-1,2,2-trifluoroethane (CCl{sub 2}F–CClF{sub 2}, F-113) have been measured under equilibrium pressure within the low-temperature range, showing thermodynamic anomalies at ca. 120, 72, and 20 K. The results are discussed together with those pertaining to the structurally related 1,1,2,2-tetrachloro-1,2-difluoroethane (CCl{sub 2}F–CCl{sub 2}F, F-112), which also shows anomalies at 130, 90, and 60 K. The rich phase behavior of these compounds can be accounted for by the interplay between several of their degrees of freedom. The arrest of the degrees of freedom corresponding to the internal molecular rotation, responsible for the existence of two energetically distinct isomers, and the overall molecular orientation, source of the characteristic orientational disorder of plastic phases, can explain the anomalies at higher and intermediate temperatures, respectively. The soft-potential model has been used as the framework to describe the thermal properties at low temperatures. We show that the low-temperature anomaly of the compounds corresponds to a secondary relaxation, which can be associated with the appearance of Umklapp processes, i.e., anharmonic phonon-phonon scattering, that dominate thermal transport in that temperature range.

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

Controlling compositional homogeneity and crystalline orientation in Bi 0.8 Sb 0.2 thermoelectric thin films [Control of composition and crystallinity in Bi 0.8 Sb 0.2 thermoelectric thin films].

Controlling alloy composition, crystalline quality, and crystal orientation is necessary to achieve high thermoelectric performance in Bi 1-x Sb x thin films. These microstructural attributes are demonstrated in this letter via co-sputter deposition of Bi and Sb metals on Si/SiO 2 substrates followed by ex-situ post anneals ranging from 200 – 300 °C in forming gas with rapid cooling to achieve orientation along the trigonal axis. We show with cross-sectional transmission electron microscopy and energy-dispersive X-ray spectrometry that 50 – 95% of the Sb segregates at the surface upon exposure to air during transfer. This then forms a nanocrystalline Sb 2 O 3 layer upon annealing, leaving the bulk of the film primarily Bi metal which is a poor thermoelectric material. We demonstrate a SiN capping technique to eliminate Sb segregation and preserve a uniform composition throughout the thickness of the film. Given that the Bi 1-x Sb x solid solution melting point depends on the Sb content, the SiN cap allows one to carefully approach but not exceed the melting point during annealing. This leads to the strong orientation along the trigonal axis and high crystalline quality desired for thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Novel technique for spatially resolved imaging of molecular bond orientations using x-ray birefringence

Birefringence has been observed in anisotropic materials transmitting linearly polarized X-ray beams tuned close to an absorption edge of a specific element in the material. Synchrotron bending magnets provide X-ray beams of sufficiently high brightness and cross section for spatially resolved measurements of birefringence. The recently developed X-ray Birefringence Imaging (XBI) technique has been successfully applied for the first time using the versatile test beamline B16 at Diamond Light Source. Orientational distributions of the C–Br bonds of brominated “guest” molecules within crystalline “host” tunnel structures (in thiourea or urea inclusion compounds) have been studied using linearly polarized incident X-rays near the Br K-edge. Imaging of domain structures, changes in C–Br bond orientations associated with order-disorder phase transitions, and the effects of dynamic averaging of C–Br bond orientations have been demonstrated. The XBI setup uses a vertically deflecting high-resolution double-crystal monochromator upstream from the sample and a horizontally deflecting single-crystal polarization analyzer downstream, with a Bragg angle as close as possible to 45°. In this way, the ellipticity and rotation angle of the polarization of the beam transmitted through the sample is measured as in polarizing optical microscopy. The theoretical instrumental background calculated from the elliptical polarization of the bending-magnet X-rays, the imperfect polarization discrimination of the analyzer, and the correlation between vertical position and photon energy introduced by the monochromator agrees well with experimental observations. The background is calculated analytically because the region of X-ray phase space selected by this setup is sampled inefficiently by standard methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Crystallographic orientation of orthorhombic aragonite using reflection generalized ellipsometry

Here, the 2-modulator generalized ellipsometry microscope (2-MGEM) has been used to study a natural crystal of aragonite. Like its polymorph calcite, aragonite has a large refractive index difference between light polarized parallel to the c-axis and light polarized perpendicular to the c-axis. Unlike calcite, aragonite is orthorhombic, so there is also a very small difference between the refractive indices polarized along the a- and b-directions. As a result, it is not possible to use the 2-MGEM to obtain a definitive map of the optic axis directions of a sample as was possible with calcite, but it is possible to determine approximately the orientation of the c-axis with respect to the surface normal. If the c-axis is in the sample surface plane, it is possible to measure very small deviations of the c-axis direction with an accuracy of ~0.2°. If the c-axis is oriented normal to the sample surface, 2-MGEM data can be used to identify different crystallites due to rotations about the c-axis. For comparison, the orientations of some of the crystallites have also been measured using X-ray Laue and electron beam backscatter diffraction. In addition, spectroscopic generalized ellipsometry measurements have been used to determine the refractive indices of aragonite.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Shock compression/release of magnesium single crystals along a low-symmetry orientation: Role of basal slip

To gain insight into the relative contributions of different plastic deformation mechanisms, particularly basal slip, for shocked hexagonal close-packed (hcp) metals, magnesium (Mg) single crystals were subjected to shock compression and release along a low-symmetry (LS) orientation to 1.9 and 4.8 GPa elastic impact stresses. LS-axis is a “non-specific” direction resulting in propagation of quasi-longitudinal and quasi-shear waves. Wave profiles, measured using laser interferometry, show a small elastic wave followed by two plastic waves in compression; release wave profiles exhibited a structured response for the higher stress and a smooth response for the lower stress. The LS-axis wave profiles are significantly different than profiles published previously for c- and a -axes, demonstrating that Mg single crystals exhibit strong anisotropy under shock compression/release. Numerical simulations, using a time-dependent anisotropic modeling framework, show that shock wave loading along the LS-axis involves simultaneous operation of multiple deformation mechanisms. Shock compression along LS-axis is dominated by basal slip while prismatic and pyramidal I {$10\bar{1}1$} $\langle$ $11\bar{2}3$ $\rangle$ slip play a smaller role; coupling between longitudinal and shear deformations was observed. The unloading response is dominated by basal slip with some contribution from prismatic slip; pyramidal I slip is not activated. The present results, unlike results obtained for c - and a -axes, show that the deformation mechanism observed under quasi-static loading conditions along LS-axis is not sufficient to determine shock response along this orientation. Finally, although requiring numerical simulations for wave analysis, shock propagation along a LS orientation provides new insights into the plastic deformation response of hcp metal single crystals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗