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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A high density two-dimensional electron gas in an oxide heterostructure on Si (001)

We present the growth and characterization of layered heterostructures comprised of LaTiO{sub 3} and SrTiO{sub 3} epitaxially grown on Si (001). Magnetotransport measurements show that the sheet carrier densities of the heterostructures scale with the number of LaTiO{sub 3}/SrTiO{sub 3} interfaces, consistent with the presence of an interfacial 2-dimensional electron gas (2DEG) at each interface. Sheet carrier densities of 8.9 × 10{sup 14} cm{sup −2} per interface are observed. Integration of such high density oxide 2DEGs on silicon provides a bridge between the exceptional properties and functionalities of oxide 2DEGs and microelectronic technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interfacial microstructure evolution and weld formation during ultrasonic welding of Al alloy to Cu

Highlights: • Surface oxide layer was fractured and dispersed around the weld interface during ultrasonic welding of Al alloy to Cu. • Mechanical mixing around the weld interface was caused by compressive deformation with ultrasonic vibration. • Once micro-bonds were generated between Al and Cu, shear deformation occurred around the weld interface. • Enhanced Cu diffusion into Al in the severely deformed region significantly contributed to the weld formation. - Abstract: Dissimilar welds of Al alloy 1050 to Cu were prepared via ultrasonic spot welding in order to understand the formation of welds and interfacial microstructures. To observe oxide layer behavior at the weld interface, the anodized Al alloy 1050 was also welded to Cu. Mechanical mixing and material flow during ultrasonic welding broke and dispersed the oxide layers into the Al matrix. This material flow is attributed to compressive deformation that occurred due to ultrasonic vibrations. Direct bonding in the Al/Cu region increased with welding time. Once micro-bonds were generated between Al and Cu, the Al matrix in the vicinity of the weld interface was severely deformed in the direction of the ultrasonic vibrations. Consequently, a recrystallized microstructure with shear texture was formed in the Al matrix. Deformation heating and severe shear deformation formed Al{sub 2}Cu intermetallic compound layers at the weld interface. The growth rate of the Al{sub 2}Cu layer was much faster than had previously been estimated based upon the peak temperature and ultrasonic welding heating time. This is likely due to the increased rate of Cu diffusion into Al in the severely deformed region.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High-temperature degradation in plasma-enhanced chemical vapor deposition Al{sub 2}O{sub 3} surface passivation layers on crystalline silicon

In this publication, the activation and degradation of the passivation quality of plasma-enhanced chemical vapor deposited aluminum oxide (Al{sub 2}O{sub 3}) layers with different thicknesses (10 nm, 20 nm, and 110 nm) on crystalline silicon (c-Si) during long and high temperature treatments are investigated. As indicated by Fourier Transform Infrared Spectroscopy, the concentration of tetrahedral and octahedral sites within the Al{sub 2}O{sub 3} layer changes during temperature treatments and correlates with the amount of negative fixed charges at the Si/Al{sub 2}O{sub 3} interface, which was detected by Corona Oxide Characterization of Semiconductors. Furthermore, during a temperature treatment at 820 °C for 30 min, the initial amorphous Al{sub 2}O{sub 3} layer crystallize into the γ-Al{sub 2}O{sub 3} structure and was enhanced by additional oxygen as was proven by x-ray diffraction measurements and underlined by Density Functional Theory simulations. The crystallization correlates with the increase of the optical density up to 20% while the final Al{sub 2}O{sub 3} layer thickness decreases at the same time up to 26%. All observations described above were detected to be Al{sub 2}O{sub 3} layer thickness dependent. These observations reveal novel aspects to explain the temperature induced passivation and degradation mechanisms of Al{sub 2}O{sub 3} layers at a molecular level like the origin of the negative fixe charges at the Si/SiO{sub x}/Al{sub 2}O{sub 3} interface or the phenomena of blistering. Moreover, the crystal phase of Al{sub 2}O{sub 3} does not deliver good surface passivation due to a high concentration of octahedral sites leading to a lower concentration of negative fixed charges at the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Cyclic Oxidation of FeCrAlY/Al2O3 Composites

Three-ply FeCrAlY/Al2O3 composites and FeCrAlY matrix-only samples were cyclically oxidized at 1000 C and 1100 C for up to 1000 1-hr cycles. Fiber ends were exposed at the ends of the composite samples. Following cyclic oxidation, cracks running parallel to and perpendicular to the fibers were observed on the large surface of the composite. In addition, there was evidence of increased scale damage and spallation around the exposed fiber ends, particularly around the middle ply fibers. This damage was more pronounced at the higher temperature. The exposed fiber ends showed cracking between fibers in the outer plies, occasionally with Fe and Cr-rich oxides growing out of the cracks. Large gaps developed at the fiber/matrix interface around many of the fibers, especially those in the outer plies. Oxygen penetrated many of these gaps resulting in significant oxide formation at the fiber/matrix interface far within the composite sample. Around several fibers, the matrix was also internally oxidized showing Al2O3 precipitates in a radial band around the fibers. The results show that these composites have poor cyclic oxidation resistance due to the CTE mismatch and inadequate fiber/matrix bond strength at temperatures of 1000 C and above.

Nesbitt, James A.↗
DOE OSTI2015

Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO{sub 2} nanowires

We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO{sub 2} core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO{sub 2} NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO{sub 2} core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Can a Photosensitive Oxide Catalyze Decomposition of Energetic Materials?

Organic–inorganic interfaces provide both intrigues and opportunities for designing systems that possess properties and functionalities inaccessible by each individual component. In particular, the electronic, catalytic, and defect properties of inorganic surfaces can significantly affect the adsorption, decomposition, and photoresponse of organic molecules. Here, we choose the formulation of TiO 2 and trinitrotoluene (TNT), a highly catalytic oxide and a prominent explosive, as a prototypical example to explore the effect of a catalytic oxide additive on the photosensitivity of energetic materials. We show that whether or not a catalytic oxide additive can help molecular decompositions under light illumination depends largely on the band alignment between the oxide surface and the energetic molecule. For the composite of TiO 2 and TNT, the lowest unoccupied molecular orbitals (LUMOs) of TNT merge within the conduction band (CB) of TiO 2 . As such, no optical transition corresponding to available laser energies is observed. However, oxygen vacancy can lead to electron density transfer from the surface to the energetic molecules, causing an enhancement of the bonding between molecules and surface and a reduction of the molecular decomposition activation barriers. Therefore, when other (than optical) forms of energy (shock, heat, etc.) flow into molecules, molecular decompositions may be triggered more easily.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High-Temperature Oxidation of Stellite 12 Hardfacings: Effect of Mo on Characteristics of Oxide Scale

This study aims to understand the oxide scale formation on the surfaces of commercial and Mo (10 wt.%)-modified Stellite 12 hardfacings deposited on 4140 steel. For this purpose, samples of the hardfacings were isothermally oxidized in air at various temperatures in between 500 and 900 °C for 30 h. As a result of changes in the microstructure upon Mo addition, about 50% higher mass gain at all oxidation temperatures was observed. The characteristics of the developed oxide scales were examined by utilizing Raman spectroscopy, scanning electron microscopy and x-ray diffraction analysis. The oxide scale formed over Stellite 12 consisted of CoO-, Co{sub 3}O{sub 4-} and Cr{sub 2}O{sub 3}-type oxides, while additionally CoMoO{sub 4}-type complex oxide was detected on Mo-modified hardfacing, more likely at the alloy–scale interface. On the basis of findings of isothermal oxidation tests, the formation mechanisms of this complex oxide imposing better wear resistance as reported in our previous studies were explained during high-temperature wear testing, i.e., dynamic oxidation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Surface oxygenation of multicomponent nanoparticles toward active and stable oxidation catalysts

Abstract The need for active and stable oxidation catalysts is driven by the demands in production of valuable chemicals, remediation of hydrocarbon pollutants and energy sustainability. Traditional approaches focus on oxygen-activating oxides as support which provides the oxygen activation at the catalyst-support peripheral interface. Here we report a new approach to oxidation catalysts for total oxidation of hydrocarbons (e.g., propane) by surface oxygenation of platinum (Pt)-alloyed multicomponent nanoparticles (e.g., platinum-nickel cobalt (Pt–NiCo)). The in-situ/operando time-resolved studies, including high-energy synchrotron X-ray diffraction and diffuse reflectance infrared Fourier transform spectroscopy, demonstrate the formation of oxygenated Pt–NiOCoO surface layer and disordered ternary alloy core. The results reveal largely-irregular oscillatory kinetics associated with the dynamic lattice expansion/shrinking, ordering/disordering, and formation of surface-oxygenated sites and intermediates. The catalytic synergy is responsible for reduction of the oxidation temperature by ~100 °C and the high stability under 800 °C hydrothermal aging in comparison with Pt, and may represent a paradigm shift in the design of self-supported catalysts.

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

Formation and anisotropic magnetoresistance of Co/Pt nano-contacts through aluminum oxide barrier

We report on the observation of anisotropic magnetoresistance (AMR) in vertical asymmetric nano-contacts (NCs) made through AlO{sub x} nano-oxide layer (NOL) formed by ion-assisted oxidation method in the film stack of Co/AlO{sub x}-NOL/Pt. Analysis of NC formation was based on in situ conductive atomic force microscopy and transmission electron microscopy. Depending on the purity of NCs from Al contamination, we observed up to 29% AMR ratio at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Impact of GaN cap on charges in Al₂O₃/(GaN/)AlGaN/GaN metal-oxide-semiconductor heterostructures analyzed by means of capacitance measurements and simulations

Oxide/semiconductor interface trap density (D{sub it}) and net charge of Al₂O₃/(GaN)/AlGaN/GaN metal-oxide-semiconductor high-electron mobility transistor (MOS-HEMT) structures with and without GaN cap were comparatively analyzed using comprehensive capacitance measurements and simulations. D{sub it} distribution was determined in full band gap of the barrier using combination of three complementary capacitance techniques. A remarkably higher D{sub it} (∼5–8 × 10¹²eV⁻¹ cm⁻²) was found at trap energies ranging from E C -0.5 to 1 eV for structure with GaN cap compared to that (D{sub it} ∼ 2–3 × 10¹²eV⁻¹ cm⁻²) where the GaN cap was selectively etched away. D{sub it} distributions were then used for simulation of capacitance-voltage characteristics. A good agreement between experimental and simulated capacitance-voltage characteristics affected by interface traps suggests (i) that very high D{sub it} (>10¹³eV⁻¹ cm⁻²) close to the barrier conduction band edge hampers accumulation of free electron in the barrier layer and (ii) the higher D{sub it} centered about E C -0.6 eV can solely account for the increased C-V hysteresis observed for MOS-HEMT structure with GaN cap. Analysis of the threshold voltage dependence on Al₂O₃ thickness for both MOS-HEMT structures suggests that (i) positive charge, which compensates the surface polarization, is not necessarily formed during the growth of III-N heterostructure, and (ii) its density is similar to the total surface polarization charge of the GaN/AlGaN barrier, rather than surface polarization of the top GaN layer only. Some constraints for the positive surface compensating charge are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhancement of the magnetic interfacial exchange energy at a specific interface in NiFe/CoO/Co trilayer thin films via ion-beam modification

A series of ferromagnetic Ni{sub 80}Fe{sub 20}(55 nm)/antiferromagnetic CoO (25 to 200 nm)/ferromagnetic Co (55 nm)/SiO{sub 2}(substrate) trilayer thin films were fabricated by ion-beam assisted deposition in order to understand the role of ion beam modification on the interfacial and interlayer coupling. The microstructural study using transmission electron microscopy, X-ray reflectometry, and polarised neutron reflectometry showed that ion-beam modification during the deposition process led to an oxygen-rich Co/CoO nanocomposite interface region at the bottom layer. This interface caused a high exchange bias field for the ferromagnetic cobalt. However, the exchange bias for top permalloy ferromagnet remained low, in line with expectations from the literature for the typical interfacial energy. This suggest that the ion-beam enhancement of the magnetic exchange bias is localized to the Co/CoO interface where local microstructural effects provide the dominant mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

High frequency capacitance-voltage characteristics of thermally grown SiO2 films on beta-SiC

Silicon dioxide films grown under dry and wet oxidation environment on beta-SiC films have been studied. The beta-SiC films had been heteroepitaxially grown on both on-axis and 2-deg off-axis (001) Si substrates. Capacitance-voltage and conductance-voltage characteristics of metal-oxide-semiconductor structures were measured in a frequency range of 10 kHz to 1 MHz. From these measurements, the interface trap density and the effective fixed oxide charge density were observed to be generally lower for off-axis samples.

Tang, S. M.↗
DOE OSTI2013

CO Oxidation mechanism on CeO2-supported Au nanoclusters

To reveal the richer chemistry of CO oxidation by CeO2 supported Au Nanoclusters(NCs)/Nanoparticles, we design Au13 and Au12 supported on a flat and a stepped-CeO2 model (Au/CeO2) and study various kinds of CO oxidation mechanisms at the Au-CeO2 interface and the Au NC as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Impact of MgO thickness on the perpendicular magnetic anisotropy of Mo/Co2FeAl/MgO/Mo multilayers with improved annealing stability

Highlights: • Robust PMA is demonstrated for thermally stable Mo/Co{sub 2}FeAl(CFA)/MgO/Mo multilayer. • Thickness of CFA and MgO over-layer plays a main role in achieving the strong PMA. • Significant PMA energy of K{sub eff} ≈ 1.67 × 10{sup 6} erg/cm{sup 3} is achieved for film annealed at 400 °C. • Co and/or Fe – 3d{sub Z}{sup 2} and O-2P{sub Z} orbital hybridization at interface is the origin for PMA. - Abstract: In this study, an interfacial perpendicular magnetic anisotropy (PMA) is achieved in Mo/Co{sub 2}FeAl (CFA)/MgO/Mo multilayer with good thermal stability up to 400 °C by tuning the annealing temperature and film thickness of CFA and MgO. For an optimized CFA film thickness (1.0 nm) and annealing temperature (400 °C), the CFA/MgO interface plays a main role in achieving the strong PMA property when the MgO film thickness was tuned from 0.5 nm to 2.0 nm. The effective perpendicular magnetic anisotropy energy density (K{sub eff}) is approximately 1.67 × 10{sup 6} erg/cc when t{sub MgO} = 2 nm. Surface morphology and surface roughness changes in the films are investigated by atomic force microscopy (AFM). An enhancement in surface smoothness is observed for the annealed films. X-ray photoelectron spectroscopy (XPS) reveals that the strong PMA in Mo/CFA/MgO is originated from the adequate oxidation of Co and Fe at CFA/MgO interface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Self-biased large magnetoelectric coupling in co-sintered Bi{sub 0.5}Na{sub 0.5}TiO{sub 3} based piezoelectric and CoFe{sub 2}O{sub 4} based magnetostrictive bilayered composite

In this work, magnetoelectric properties of a co-sintered bilayered composite of non-lead based piezoelectric 0.97(Bi{sub 0.5}Na{sub 0.5}TiO{sub 3})–0.03(K{sub 0.47}Na{sub 0.47}Li{sub 0.06}Nb{sub 0.74}Sb{sub 0.06}Ta{sub 0.2}O{sub 3}) and magnetostrictive Co{sub 0.6}Zn{sub 0.4}Fe{sub 1.7}Mn{sub 0.3}O{sub 4} are presented. Similar optimal sintering conditions of the individual components lead to a very clean interface as evidenced in the scanning electron microscopy, angle dispersive X-ray diffraction, and energy-dispersive X-ray (EDX) results. Clean interface results in strong intimate mechanical coupling between both components and causes a maximum transfer of induced strain, leading to a large magnetoelectric coupling ∼142 mV/cm·Oe measured in longitudinally magnetized-transversely polarized configuration (L-T mode). Remnant polarization ∼32 μC/cm{sup 2}, remnant magnetization ∼0.50 emu/g, and sufficiently high self biased magnetoelectricity ∼135 mV/cm Oe (L-T mode) were observed for this composite.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Analysis of native oxides grown on single-crystal CdTe and MgCdTe

Over the course of CdTe photovoltaics development, many refinements to the device stack have been made. One area of current interest is the back contact interface, where surface passivation is critical to prevent recombination at the interface. One candidate material for achieving strong passivation is TeO 2 . Using scanning transmission electron microscopy, we investigate native oxide formations on CdTe and Mg x Cd 1−x Te substrates to better understand the oxides' chemical composition and the interface they form with the material they are grown on. We find that substoichiometric TeO x forms as a native oxide on CdTe, and on Mg x Cd 1−x Te, we found a MgO native oxide. Some TeO x appeared atop the MgO layer, though it was not consistently present. As a result, the native oxides had preferential interface terminations, with Cd terminations at the CdTe/TeO x interface and Te terminations at the Mg x Cd 1−x Te/MgO interface.

14 SOLAR ENERGY↗
DOE OSTI2017

Oxide Epitaxy with Large Symmetry Mismatch: Bronze-phase VO 2 on SrTiO 3

Epitaxial synthesis of complex oxides has stimulated considerable interest in creating novel functionalities and physical properties by controlling the interplay among the order parameters, i.e. lattice, spin, charge, and orbital order. Furthermore, heterostructures of oxide materials allow for well defined interfaces at which electronic and/or magnetic order can be coupled or tuned, as well as giving rise to emergent behavior distinct from the bulk properties of either material. Most studies on the epitaxial growth of complex oxides have focused on isostructural materials, e.g. perovskites on perovskites. While many binary oxides, such as TiO 2 and VO 2 , also offer intriguing physical properties, there are no substrates available with similar structures (lattice parameters and crystal symmetry). Thus, the ability to grow epitaxial thin films of binary oxides on lattice- and symmetry-mismatched substrates is of vital importance for exploring their unprecedented potential.

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

First-Principles Modeling of Mn(II) Migration above and Dissolution from Li x Mn 2 O 4 (001) Surfaces

The density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel Li x Mn 2 O 4 (001) surfaces, the subsequent Mn dissolution into the organic liquid electrolyte, and the detrimental effects on graphite anode solid electrolyte interphase (SEI) passivating films after Mn(II) ions diffuse through the separator. The dissolution mechanism proves complex; the much-quoted Hunter disproportionation of Mn(III) to form Mn(II) is far from sufficient. Key steps that facilitate Mn(II) loss include concerted liquid/solid-state motions; proton-induced weakening of Mn–O bonds forming mobile OH – surface groups; and chemical reactions of adsorbed decomposed organic fragments. Mn(II) lodged between the inorganic Li 2 CO 3 and organic lithium ethylene dicarbonate (LEDC) anode SEI components facilitate electrochemical reduction and decomposition of LEDC. Our findings help inform future design of protective coatings, electrolytes, additives, and interfaces.

36 MATERIALS SCIENCE↗