Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Phase III”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Epitaxial growth of III-V compounds for electroluminescent light sources

The epitaxial growth techniques used in the fabrication of III-V compound electroluminescent devices are reviewed. Both vapor and liquid phase epitaxial techniques are discussed, including the applications of these techniques to well established materials as well as newer materials. The state of the art of light-emitting devices fabricated from members of the III-V compounds and their solid solutions is also reviewed.

Chu, T. L.↗
DOE OSTI2017

Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs

The search for novel materials with new functionalities and applications potential is continuing to intensify. Quantum anomalous Hall (QAH) effect was recently realized in magnetic topological insulators (TIs) but only at extremely low temperatures. Here, based on our first-principles electronic structure calculations, we predict that chemically functionalized III-Bi honeycombs can support large-gap QAH insulating phases. Specifically, we show that functionalized AlBi and TlBi films harbor QAH insulator phases. GaBi and InBi are identified as semimetals with non-zero Chern number. Remarkably, TlBi exhibits a robust QAH phase with a band gap as large as 466 meV in a buckled honeycomb structure functionalized on one side. Furthermore, the electronic spectrum of a functionalized TlBi nanoribbon with zigzag edge is shown to possess only one chiral edge band crossing the Fermi level within the band gap. Finally, our results suggest that III-Bi honeycombs would provide a new platform for developing potential spintronics applications based on the QAH effect.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synthesis and emerging properties of 2D layered III–VI metal chalcogenides

Atomically thin layered III–VI metal chalcogenides are an emerging class of 2D materials that have attracted increasing attention in recent years due to their remarkable physical properties and technological applications. Thanks to the recently developed theoretical and experimental methods, a number of exciting discoveries for these materials have revealed their new phases, a unique “Mexican hat”-shaped electronic band structure, and superior optical and electronic properties that distinguish them from other 2D materials such as transition metal dichalcogenides. This review summarizes the novel properties, structures, and synthesis strategies for these materials and emphasizes the most cutting-edge and seminal achievements in this rapidly growing field in order to provide input for future research works. We first present the rich crystal structure and phases that have been found in these materials, with an emphasis on the possibility of phase engineering. Then, we discuss the synthesis strategies for 2D layered III–VI metal chalcogenides from the top-down, bottom-up, and template-based chemical conversion approaches. We focus on the highly controlled synthesis methods that provide fine-tuning of the thickness, phase, edge structure, and other morphological characteristics. Third, we discuss the properties and applications of these materials, focusing on their unique electronic structure including the Mexican hat-shaped valence band, their superior nonlinear optical properties, high-performance electronic devices, promising photoelectrochemical properties, and emerging quantum properties such as quantum emission, exciton condensation, ferromagnetism, and topological quantum phase transition. To conclude, we provide our perspective on the current challenges and future directions in this field.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Imaging Atomic-Scale Clustering in III–V Semiconductor Alloys

Quaternary alloys are essential for the development of high-performance optoelectronic devices. However, immiscibility of the constituent elements can make these materials vulnerable to phase segregation, which degrades the optical and electrical properties of the solid. High-efficiency III–V photovoltaic cells are particularly sensitive to this degradation. InAlAsSb lattice matched to InP is a promising candidate material for high-bandgap subcells of a multijunction photovoltaic device. However, previous studies of this material have identified characteristic signatures of compositional variation, including anomalous low-energy photoluminescence. In this paper, atomic-scale clustering is observed in InAlAsSb via quantitative scanning transmission electron microscopy. Finally, image quantification of atomic column intensity ratios enables the comparison with simulated images, confirming the presence of nonrandom compositional variation in this multispecies alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Presentation of gas-phase-reactant-accessible single-rhodium-atom catalysts for CO oxidation, via MOF confinement of an Anderson polyoxometalate

Geometric or electronic confinement of guests within nanoporous hosts holds promise for imparting catalytic functionality, including single-metal-atom catalytic functionality, to existing materials. When the nanoporous host is a metal–organic framework (MOF), single-metal-ion catalysts have typically been installed by grafting to an open site on an inorganic node, with the node effectively becoming the support for the catalyst. This approach, however, imposes compositional constraints, as the node not only needs to be receptive to grafting, but also must be capable of stabilizing the framework against solvent evacuation, chemical exposure, and heating. Here, we show that disk-like, Anderson polyoxometalate clusters (RhMo 6 O 24 n- and Mo 7 O 24 m- ; POMs) can be confined in pore-specific and orientation-specific fashion within the hierarchically porous, Zr(IV)-based MOF, NU1K. Self-limiting loading of one cluster per pore, and associated nano-confinement, serve to isolate each POM and prevent consolidation caused by sintering. Additionally, the oriented confinement serves to expose individual rhodium atoms to candidate gas-phase reactants, while enabling the rhodium atom to employ a well-defined oxy-molybdenum cluster, rather than a MOF node, as a support. Synchrotron-based difference-electron-density maps and differential pair-distribution-function analyses of scattered X-rays establish cluster siting and orientation and confirm isolation. Nanoconfined (i.e., MOF- and POM-confined) single-rhodium(III)-atoms are catalytically competent for an illustrative gas-phase reaction, CO oxidation by O 2 , with the MOF-isolated POM enormously outperforming nonporous, MOF-free, solid (NH 4 ) 3 [H 6 RhMo 6 O 24 ]·6H 2 O. This paper highlights the value of MOF-based nano-confinement and oriented isolation of planar POMs as a means of uniformly presenting and stabilizing potent single-metal-atom catalysts, in reactant-accessible form, on well-defined supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Computer Simulation of Ablator Charring

Transient response of thermal-protection material to heat applied to surface calculated using CHAP III computer program. Used to analyze chemical kinetics of pyrolysis gas in detail and examine pyrolysis reactions-in-depth. Analysis includes deposition of solid products produced by chemical reactions in gas phase. Uses modeling technique that approximates wide range of ablation problems. CHAP III written in FORTRAN IV.

Stroud, C. W.↗
DOE OSTI2022

Effect of zeolite type, temperature, and pH on Stage III glass alteration behavior for two nuclear waste glasses

We report long-term laboratory scale static alteration tests (up to 1500 d) were conducted on two low-activity waste glasses (LAWA44 and IDF18-A161) at S/V = 2000 m –1 . Tests were seeded with either analcime, clinoptilolite, zeolite P1, or zeolite P2 to induce Stage III glass alteration behavior. The effect of several parameters on glass Stage III behavior was studied with consideration of several variables, including temperature (22 °C – 90 °C) and pH (floating or initially set using KOH at values from 9.5 to 11.5). Temporal solution data and solids characterization at the end of the experiments are reported. Solution data demonstrated the occurrence of a sustained rate acceleration at temperatures down to 40 °C and the activation energy for these Stage III rates was determined for both glasses. Three major secondary phases were identified at the end of the experiments for both glasses: zeolite P1, zeolite P2, and/or analcime (along with minor phases: zeolites, clays, carbonates). The identification of the crystalline phases at the end of the experiment often differed from the zeolite seed phase. In addition, the use of the Avrami equation showed unimpeded zeolite growth (3-dimensional) in certain conditions, suggesting that in certain conditions the glass dissolution rate is controlled by zeolite formation kinetics whereas in other conditions the glass corrosion process impeded zeolite formation kinetics. The morphological evolution of the samples revealed the growth of the zeolites which completely fill the intergranular space in the powder bed. These results are discussed with regards to previous seeded and unseeded Stage III dissolution rate experiments performed on low- and high-activity nuclear waste glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Laser calibration of the DIII-D coherence imaging system

Here, we describe an in situ calibration technique for Coherence Imaging Spectroscopy (CIS) that measures 2-D images of ion flows on DIII-D. A low power CW diode laser that is tuneable in the range 464-468 nm along with a precision wavemeter (10 –5 nm resolution) is used to characterize the interferometer phase as a function of wavelength in the region of C iii (465 nm) and He ii (468 nm). The interferometer is stabilized both mechanically and thermally to minimize drift during the calibration. Optical stirring and an integration sphere are utilized to obtain spatially uniform calibration images. The quality of the calibration data enables a measurement of phase versus wavelength over approximately 10 fringes of the interferometer. These coefficients can also be related to the geometry of the optics and the birefringent crystal of the interferometer. On DIII-D, the integration sphere with the laser light is inserted into the CIS optical system between shots and the laser image and wavelength are automatically recorded, providing a zero velocity reference

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Real-time x-ray studies of crystal growth modes during metal-organic vapor phase epitaxy of GaN on c- and m-plane single crystals

Non-polar orientations of III-nitride semiconductors have attracted significant interest due to their potential application in optoelectronic devices with enhanced efficiency. Using in-situ surface x-ray scattering during metal-organic vapor phase epitaxy (MOVPE) of GaN on non-polar (m-plane) and polar (c-plane) orientations of single crystal substrates, we have observed the homoepitaxial growth modes as a function of temperature and growth rate. On the m-plane surface we observe all three growth modes (step-flow, layer-by-layer, and three-dimensional) as conditions are varied. In contrast, the +c-plane surface exhibits a direct cross over between step-flow and 3-D growth, with no layer-by-layer regime. The apparent activation energy of 2.8 ± 0.2 eV observed for the growth rate at the layer-by-layer to step-flow boundary on the m-plane surface is consistent with those observed for MOVPE growth of other III-V compounds, indicating a large critical nucleus size for islands.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Divalent and trivalent gas-phase coordination complexes of californium: evaluating the stability of Cf( II )

The divalent oxidation state is increasingly stable relative to the trivalent state for the later actinide elements, with californium the first actinide to exhibit divalent chemistry under moderate conditions. Although there is evidence for divalent Cf in solution and solid compounds, there are no reports of discrete complexes in which Cf II is coordinated by anionic ligands. Described here is the divalent Cf methanesulfinate coordination complex, Cf II (CH 3 SO 2 ) 3 -, prepared in the gas phase by reductive elimination of CH 3 SO 2 from Cf III (CH 3 SO 2 ) 4 -. Comparison with synthesis of the corresponding Sm and Cm complexes reveals reduction of CfIII and SmIII, and no evidence for reduction of Cm III . This reflects the comparative 3+/2+ reduction potentials: Cf 3+ (-1.60 V) ≈ Sm 3+ (-1.55 V) >> Cm 3+ (-3.7 V). Association of O 2 to the divalent complexes is attributed to formation of superoxides, with recovery of the trivalent oxidation state. Lastly, the new gas-phase chemistry of californium, now the heaviest element to have been studied in this manner, provides evidence for Cf II coordination complexes and similar chemistry of Cf and Sm.

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

Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods

The Ti-O system consists of a multitude of stable and metastable oxides that are used in wide ranging applications. In this work we investigate phase stability in the Ti-O binary from first principles. We perform a systematic search for ground state structures as a function of oxygen concentration by considering oxygen-vacancy and/or titanium-vacancy orderings over four parent crystal structures: (i) hcp Ti, (ii) ω-Ti, (iii) rocksalt, and (iv) hcp oxygen containing interstitial titanium. We explore phase stability at finite temperature using cluster expansion Hamiltonians and Monte Carlo simulations. The calculations predict a high oxygen solubility in hcp Ti and the stability of suboxide phases that undergo order-disorder transitions upon heating. Vacancy ordered rocksalt phases are also predicted at low temperature that disorder to form an extended solid solution at high temperatures. Predicted stable and metastable phase diagrams are qualitatively consistent with experimental observations, however, important discrepancies are revealed between first-principles density functional theory predictions of phase stability and the current understanding of phase stability in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In situ investigation of stress-induced martensitic transformation in granular shape memory ceramic packings

Stress-induced martensitic transformation can occur in granular shape memory materials when individual particles experience high stresses and transform from a high-symmetry austenite phase to a low-symmetry martensite phase. This involves a highly heterogeneous distribution of the driving force and very low mechanical constraint for martensite nucleation, so the transformation behavior can be dramatically different from the well-documented case of monolithic solids. In this work, we investigate the stress-induced martensitic transformation in granular shape memory ceramic packings, which consist of single-crystal micro-particles of ZrO 2 -12 at%CeO 2 and ZrO 2 -15 at%CeO 2 . Using in situ neutron diffraction, we study how the phase fraction, lattice strain, and integral peak broadness evolve during external loading, unloading, and subsequent heating. Several peculiar features are discovered, including (i) a continuous mode of transformation with a wide range of transformation loads, (ii) co-evolution of the packing structure, contact deformation, and martensitic transformation, and (iii) a strong correlation between the peak broadening and the transformed phase fraction. In addition, we show the first direct evidence of reversible stress-induced martensitic transformation in granular materials. We additionally discuss the mechanism for martensite nucleation and growth in granular packings and show how that leads to the observed transformation characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A large deformation multiphase continuum mechanics model for shock loading of soft porous materials

A large deformation, coupled finite-element (FE) model is developed to simulate the multiphase response of soft porous materials subjected to high strain-rate loading. The approach is based on the theory of porous media (TPM) at large deformations. Simplifications to the one-dimensional regime studied in the numerical simulations follow. An overview of several different time integration schemes is presented for the purpose of solving the nonlinear dynamic coupled balance of momenta (mixture and fluid) and balance of mass of the mixture equations. Numerical examples are presented for (i) verification against closed-form analytical solutions assuming small loads, (ii) demonstrating large deformation effects at high strain-rate, and (iii) showing differences in deformations between a single-phase elastodynamics model with occluded compressible pore fluid and a multiphase poroelastodynamics model at high strain-rate. The multiphase model shows that the relative motion of the pore fluid significantly dampens the deformation response of the solid skeleton as compared to the single-phase model, and makes it possible to extract quantitative values for the stresses of the different constituents, thereby allowing one to form preliminary conclusions about the onset of damage in the solid skeleton. The novelty of the current work is developing a multiphase, large deformation, mixture theory numerical model for high strain-rate loading of soft porous materials. It was discovered that explicit, adaptive time-stepping Runge–Kutta schemes offer high accuracy at relatively low cost when compared to traditional implicit or explicit central difference time-stepping schemes for shock-like loadings. Here, shock viscosity is added to the mixture momentum balance equation to regularize the shock front, and a stabilization term is added to the mixture mass balance equation to stabilize equal order interpolation finite elements for the coupled finite element solution of multiphase materials.

Engineering↗
DOE OSTI2018

Physical property characteristics of gas hydrate-bearing reservoir and associated seal sediments collected during NGHP-02 in the Krishna-Godavari Basin, in the offshore of India

India’s National Gas Hydrate Program Expedition 02 (NGHP-02) was conducted to better understand geologic controls on gas hydrate occurrence and morphology, targeting coarse-grained sediments along the lower continental slope offshore eastern India. This study combines seismic, logging-while-drilling data, and a petroleum system approach to provide a regional geologic and lithologic context for: 1) gas hydrate morphology and distribution, and 2) effects of fine-grained sediments (clays and other grains smaller than 63µm) on gas production in NGHP-02 Area B in the Krishna-Godavari Basin. Area B seismic data show a buried anticline/syncline structure with strong reflectors, R1 and R2, that delineate two of the five lithologic units: Unit I (shallowest), II (R1), III, IV (R2) and V (below the bas of gas hydrate stability). Throughout Area B, gas hydrate morphology depends on its placement within these units. Specifically, core- and grain-scale measurements indicate fines content exerts a primary control on the gas hydrate distribution and morphology. Units I, II and III are generally fine-grained. On the anticline crest, these units host primarily grain-displacing gas hydrate veins linked to pore-occupying gas hydrate in thin, localized, coarser-grained deposits. Diatoms in Unit III increase porosity with depth, reaching ~70% where it contacts Unit IV, the gas hydrate reservoir associated with reflector R2. The Unit III lithology and porosity allow fluid and dissolved-phase methane to escape Unit IV and form gas hydrate in the fine-grained overburden. Within Unit IV, fine-grained layers are interbedded with coarser-grained gas hydrate reservoir sands, and the fines content even in the sands is high enough to impact hydraulic and mechanical properties during gas production. Fluid motion during gas production can mobilize fines, which can then clog pore throats, limiting production rates. In conclusion, pore-water freshening during gas hydrate dissociation can increase fines mobilization, particularly given the smectite identified in the fine-grained interbeds.

03 NATURAL GAS↗
DOE OSTI2018

Microstructural development of electron beam processed Al-3Ti-1Sc alloy under different electron beam scanning speeds

A systematic study has been made of the microstructural development in as-cast 30 mm thick Al-3Ti-1Sc (wt%) plate samples that were processed by electron beam (EB) melting at different scanning speeds of 3, 5, 8, 12, 15 and 20 mm/s. The composition of the alloy is designed to capitalize on the potential for significantly extended solubility values of both Sc and Ti in Al when cooled at high cooling rates. The resulting microstructures are characterised using transmission electron microscopy (TEM) and other analytical means, assisted with Thermo-Calc predictions and Vicker's microhardness measurements. EB scanning speed plays a key role in determining the phase formation and microstructural development in the Al-3Ti-1Sc alloy when the beam is applied an accelerating voltage of 50 kV and a current of 30 μA. The major microstructural features in the re-solidified zone include (i) the formation of the primary tetragonal Al{sub 3}(Ti,Sc) phases and their retention or subsequent transformation to stable cubic Al{sub 3}(Ti,Sc) phases; (ii) the complete suppression of the primary tetragonal Al{sub 3}(Ti,Sc) phases at the scanning speed of 20 mm/s; and (iii) the formation of cubic Al{sub 3}(Ti,Sc) precipitates in the α(Al) matrix supersaturated with both Sc and Ti. These experimental findings are informative for both EB processing of Al-Ti-Sc alloys and the design of new Al alloys for additive manufacturing processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of Impurities on the Redox Properties of Goethite

Iron oxide minerals regulate the flux of electrons in the environment and are important hosts for trace and minor, yet critical, elements. Here, we present the first evidence of a direct link between the local coordination environments of Ni and Zn and the redox properties of their host phase goethite (α-FeOOH), the most abundant Fe(III) (oxyhydr)oxide at Earth’s surface. Here, we used aqueous redox measurements to show that the redox potential E H 0 , and hence the mineral’s stability, follows the order: pure goethite ≥ Zn-goethite > Ni-goethite. Parallel X-ray absorption and scattering measurements demonstrate, using quantum-informed analysis, that the local coordination environment of the smaller impurity, Ni, causes more bulk strain energy than Zn, which nearly accounts for the difference in E H 0 between Ni- and Zn-goethite. Our theory-informed, experimental study reveals how two common impurities affect the stability of goethite with implications for the biogeochemical reactivity of Fe(III) (oxyhydr)oxide in mediating elemental and electron fluxes in the environment.

42 ENGINEERING↗
DOE OSTI2018

Six-Junction Concentrator Solar Cells

We report on six-junction inverted metamorphic (6J IMM) solar cells developed for concentrator applications. Monolithic III-V structures are grown by metal organic vapor phase epitaxy with junction bandgaps of 2.06, 1.70, 1.40, 1.16, 0.94, and 0.70 eV. The top three junctions are lattice-matched to the GaAs substrate, but the bottom three junctions use three consecutive metamorphic compositionally graded buffers to transition the lattice constant to GaxIn1-xAs compositions with the previously listed bandgaps. Performance of 6J IMM devices at one-sun AM1.5 Direct conditions gives VOC = 5.301 V, JSC = 8.05 mA/cm2, fill factor=83.9%, and efficiency=35.8%. Promising operation at high concentration is achieved but the spectrum was not controlled to AM1.5D. Tunnel junctions do not limit until at least several hundred suns. High concentration performance appears to be limited by internal heterojunction barriers created by zinc diffusion that decreases the fill factor. The properties of each junction within the 6J IMM have been separately characterized through electroluminescence and luminescent coupling measurements.

14 SOLAR ENERGY↗