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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Experimental and numerical investigations of beryllium strength models using the Rayleigh-Taylor instability

We present a set of high explosive driven Rayleigh-Taylor strength experiments for beryllium to produce data to distinguish predictions by various strength models. Design simulations using existing strength model parameterizations from Steinberg-Lund and Preston-Tonks-Wallace (PTW) suggested an optimal design that would delineate between not just different strength models, but different parameters sets of the PTW model. Application of the models to the post-shot results, however, suggests growth consistent with little material strength. We focus mostly on efforts to simulate the data using published strength models as well as the more recent RING relaxation model developed at VNIIEF. The results of the strength experiments indicate weak influence of strength in mitigating the growth with the RING model coming closest to predicting the material behavior. Finally, we present shock and ramp-loading recovery experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Formation and coarsening of near-surface Ga nanoparticles on SiN{sub x}

We have investigated the formation and coarsening of near-surface Ga nanoparticles (NPs) in SiN{sub x} using Ga{sup +} focused-ion-beam-irradiation of SiN{sub x}, followed by rapid thermal annealing. For surfaces with minimal curvature, diffusive growth is apparent, leading to nearly close packed arrays with NP diameters as small as 3 nm and densities as high as ∼4 × 10{sup 12} cm{sup −2}. The diffusive flux increases with annealing temperature, leading to NP coarsening by Ostwald ripening. For surfaces with increased curvature, diffusion towards the valleys also increases during annealing, leading to Ga NP coalescence and a bi-modal distribution of NP sizes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Simulations of in situ x-ray diffraction from uniaxially compressed highly textured polycrystalline targets

A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments are becoming increasingly sophisticated, there has been little work on exploiting the textured nature of polycrystalline targets to gain information on sample response. Here, we describe how to generate simulated x-ray diffraction patterns from materials with an arbitrary texture function subject to a general deformation gradient. We will present simulations of Debye-Scherrer x-ray diffraction from highly textured polycrystalline targets that have been subjected to uniaxial compression, as may occur under planar shock conditions. In particular, we study samples with a fibre texture, and find that the azimuthal dependence of the diffraction patterns contains information that, in principle, affords discrimination between a number of similar shock-deformation mechanisms. For certain cases, we compare our method with results obtained by taking the Fourier transform of the atomic positions calculated by classical molecular dynamics simulations. Illustrative results are presented for the shock-induced α–ϵ phase transition in iron, the α–ω transition in titanium and deformation due to twinning in tantalum that is initially preferentially textured along [001] and [011]. The simulations are relevant to experiments that can now be performed using 4th generation light sources, where single-shot x-ray diffraction patterns from crystals compressed via laser-ablation can be obtained on timescales shorter than a phonon period.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Carrier lifetimes and interface recombination velocities in CdTe/Mg{sub x}Cd{sub 1−x}Te double heterostructures with different Mg compositions grown by molecular beam epitaxy

The interface recombination velocities of CdTe/Mg{sub x}Cd{sub 1−x}Te double heterostructure (DH) samples with different CdTe layer thicknesses and Mg compositions are studied using time-resolved photoluminescence measurements. A lowest interface recombination velocity of 30 ± 10 cm/s has been measured for the CdTe/Mg{sub 0.46}Cd{sub 0.54}Te interface, and a longest carrier lifetime of 0.83 μs has been observed for the studied DHs. These values are very close to the best reported numbers for GaAs/AlGaAs DHs. The impact of carrier escape through thermionic emission over the MgCdTe barrier on the recombination process in the DHs is also studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

22.5% efficient silicon heterojunction solar cell with molybdenum oxide hole collector

Substituting the doped amorphous silicon films at the front of silicon heterojunction solar cells with wide-bandgap transition metal oxides can mitigate parasitic light absorption losses. This was recently proven by replacing p-type amorphous silicon with molybdenum oxide films. In this article, we evidence that annealing above 130 °C—often needed for the curing of printed metal contacts—detrimentally impacts hole collection of such devices. We circumvent this issue by using electrodeposited copper front metallization and demonstrate a silicon heterojunction solar cell with molybdenum oxide hole collector, featuring a fill factor value higher than 80% and certified energy conversion efficiency of 22.5%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spectroscopic investigations of band offsets of MgO|Al x Ga 1-x N epitaxial heterostructures with varying AlN content.

Epitaxial (111) Mg0 films were prepared on (0001) Al x Ga 1-x N via molecular-beam epitaxy for x=0 to x=0.67. Valence band offsets of Mg0 to Al x Ga 1-x N were measured using X-ray photoelectron spectroscopy as 1.65 ± 0.07 eV, 1.36 ± 0.05 eV, and1.05 ± 0.09 eV for x=0, 0.28, and 0.67, respectively. This yielded conduction band offsets of 2.75 eV, 2.39 eV, and 1.63 eV for x=0, 0.28, and 0.67, respectively. All band offsets measured between Mg0 and Al x Ga 1-x N provide a > 1 eV barrier height to the semiconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic transition above room temperature in CaMn{sub 7}O{sub 12} films

We report on the electronic phase transition in CaMn{sub 7}O{sub 12} quadruple perovskite films synthesized by oxide molecular beam epitaxy on SrLaAlO{sub 4} and La{sub 0.3}Sr{sub 0.7}Al{sub 0.65}Ta{sub 0.35}O{sub 3} substrates. We use x-ray diffraction and transmission electron microscopy to confirm that the CaMn{sub 7}O{sub 12} phase has been realized. Temperature dependent resistivity measurements reveal a signature of a charge ordering phase transition at ≈425 K, consistent with bulk CaMn{sub 7}O{sub 12}. The transition temperature is found to be relatively invariant to changes in the cation stoichiometry. Density functional theory calculations reveal the changes in atomic and electronic structure induced by the charge ordering transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rapid doubling of the critical current of YBa{sub 2}Cu{sub 3}O{sub 7−δ} coated conductors for viable high-speed industrial processing

We demonstrate that 3.5-MeV oxygen irradiation can markedly enhance the in-field critical current of commercial second generation superconducting tapes with an exposure time of just 1 s per 0.8 cm{sup 2}. The speed demonstrated here is now at the level required for an industrial reel-to-reel post-processing. The irradiation is made on production line samples through the protective silver coating and does not require any modification of the growth process. From TEM imaging, we identify small clusters as the main source of increased vortex pinning.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The transition to the metallic state in low density hydrogen

Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

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

Atomically layer-by-layer diffusion of oxygen/hydrogen in highly epitaxial PrBaCo{sub 2}O{sub 5.5+δ} thin films

Single-crystalline epitaxial thin films of PrBaCo{sub 2}O{sub 5.5+δ} (PrBCO) were prepared, and their resistance R(t) under a switching flow of oxidizing and reducing gases were measured as a function of the gas flow time t in the temperature range of 200–800 °C. During the oxidation cycle under O{sub 2}, the PrBCO films exhibit fast oscillations in their dR(t)/dt vs. t plots, which reflect the oxidation processes, Co{sup 2+}/Co{sup 3+} → Co{sup 3+} and Co{sup 3+} → Co{sup 3+}/Co{sup 4+}, that the Co atoms of PrBCO undergo. Each oscillation consists of two peaks, with larger and smaller peaks representing the oxygen/hydrogen diffusion through the (BaO)(CoO{sub 2})(PrO)(CoO{sub 2}) layers of PrBCO via the oxygen-vacancy-exchange mechanism. This finding paves a significant avenue for cathode materials operating in low-temperature solid-oxide-fuel-cell devices and for chemical sensors with wide range of operating temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Gd-doped BaSnO{sub 3}: A transparent conducting oxide with localized magnetic moments

We have synthesized transparent, conducting, paramagnetic stannate thin films via rare-earth doping of BaSnO{sub 3}. Gd{sup 3+} (4f{sup 7}) substitution on the Ba{sup 2+} site results in optical transparency in the visible regime, low resistivities, and high electron mobilities, along with a significant magnetic moment. Pulsed laser deposition was used to stabilize epitaxial Ba{sub 0.96}Gd{sub 0.04}SnO{sub 3} thin films on (001) SrTiO{sub 3} substrates, and compared with Ba{sub 0.96}La{sub 0.04}SnO{sub 3} and undoped BaSnO{sub 3} thin films. Gd as well as La doping schemes result in electron mobilities at room temperature that exceed those of conventional complex oxides, with values as high as 60 cm{sup 2}/V·s (n = 2.5 × 10{sup 20 }cm{sup −3}) and 30 cm{sup 2}/V·s (n = 1 × 10{sup 20 }cm{sup −3}) for La and Gd doping, respectively. The resistivity shows little temperature dependence across a broad temperature range, indicating that in both types of films the transport is not dominated by phonon scattering. Gd-doped BaSnO{sub 3} films have a strong magnetic moment of ∼7 μ{sub B}/Gd ion. Such an optically transparent conductor with localized magnetic moments may unlock opportunities for multifunctional devices in the design of next-generation displays and photovoltaics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Influence of piezoelectric strain on the Raman spectra of BiFeO 3 films deposited on PMN-PT substrates

In this study, BiFeO 3 epitaxial thin films were deposited on piezoelectric 0.72Pb(Mg 1/3 Nb 2/3 )O 3 -0.28PbTiO 3 (PMN-PT) substrates with a conductive buffer layer (La 0.7 Sr 0.3 MnO 3 or SrRuO 3 ) using pulsed laser deposition. The calibration of the strain values induced by the electric field applied on the piezoelectric PMN-PT substrates was realised using X-Ray diffraction measurements. The method of piezoelectrically induced strain allows to obtain a quantitative correlation between strain and the shift of the Raman-active phonons, ruling out the influence of extrinsic factors, such as growth conditions, crystalline quality of substrates, or film thickness. Using the Poisson number for BiFeO 3 one can determine the volume change induced by strain, and therefore the Gr neisen parameters for specific phonon modes.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Experimental investigation of defect-assisted and intrinsic water vapor permeation through ultrabarrier films

In the development of ultrabarrier films for packaging electronics, the effective water vapor transmission rate is a combination of permeation through pinhole defects and the intrinsic permeation through the actual barrier film. While it is possible to measure the effective permeation rate through barriers, it is important to develop a better understanding of the contribution from defects to the overall effective barrier performance. Here, we demonstrate a method to investigate independently defect-assisted permeation and intrinsic permeation rates by observing the degradation of a calcium layer encapsulated with a hybrid barrier film, that is, prepared using atomic layer deposition (ALD) and plasma enhanced deposition (PECVD). The results are rationalized using an analytical diffusion model to calculate the permeation rate as a function of spatial position within the barrier. It was observed that a barrier film consisting of a PECVD SiN{sub x} layer combined with an ALD Al{sub 2}O{sub 3}/HfO{sub x} nanolaminate resulted in a defect-assisted water vapor transmission rate (WVTR) of 4.84 × 10{sup −5} g/m{sup 2} day and intrinsic WVTR of 1.41 × 10{sup −4} g/m{sup 2} day at 50 °C/85% RH. Due to the low defect density of the tested barrier film, the defect-assisted WVTR was found to be three times lower than the intrinsic WVTR, and an effective (or total) WVTR value was 1.89 × 10{sup −4} g/m{sup 2} day. Thus, improvements of the barrier performance should focus on reducing the number of defects while also improving the intrinsic barrier performance of the hybrid layer.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

First-principles calculations of electrical conductivity (σ{sub o}) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta{sub 2}O{sub 5}, where each structure contains a neutral O monovacancy (V{sub O}{sup 0}). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V{sub O}{sup 0} location. Bader charge decomposition using a commonality analysis approach based on the σ{sub o} distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork have a profound influence on σ{sub o}. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ{sub o} in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V{sub O}{sup 0} interaction with the a-Ta{sub 2}O{sub 5} network; conversely, delocalization of V{sub O}{sup 0} corresponds to metallic character and high σ{sub o}. The random network of a-Ta{sub 2}O{sub 5} provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ{sub o}; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pulsed laser deposition of single layer, hexagonal boron nitride (white graphene, h-BN) on fiber-oriented Ag(111)/SrTiO{sub 3}(001)

We report on the growth of 1–10 ML films of hexagonal boron nitride (h-BN), also known as white graphene, on fiber-oriented Ag buffer films on SrTiO{sub 3}(001) by pulsed laser deposition. The Ag buffer films of 40 nm thickness were used as substitutes for expensive single crystal metallic substrates. In-situ, reflection high-energy electron diffraction was used to monitor the surface structure of the Ag films and to observe the formation of the characteristic h-BN diffraction pattern. Further evidence of the growth of h-BN was provided by attenuated total reflectance spectroscopy, which showed the characteristic h-BN peaks at ∼780 cm{sup −1} and 1367.4 cm{sup −1}. Ex-situ photoelectron spectroscopy showed that the surface of the h-BN films is stoichiometric. The physical structure of the films was confirmed by scanning electron microscopy. The h-BN films grew as large, sub-millimeter sheets with nano- and micro-sheets scattered on the surface. The h-BN sheets can be exfoliated by the micromechanical adhesive tape method. Spectral analysis was performed by energy dispersive spectroscopy in order to identify the h-BN sheets after exfoliation. The use of thin film Ag allows for reduced use of Ag and makes it possible to adjust the surface morphology of the thin film prior to h-BN growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗