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At least 1,747 records · Page 97

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NASA NTRS2000

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths. In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors. With an energy gap of 2.7 eV at room temperature, and an efficient band- to-band transition, ZnSe has been studied extensively as the primary candidate for a blue light emitting diode for optical displays, high density recording, and military communications. By employing a ternary or quaternary system, the energy band gap of II-VI materials can be tuned to a specific range. While issues related to the compositional inhomogeneity and defect incorporation are still to be fully resolved, ZnSe bulk crystals and ZnSe-based heterostructures such as ZnSe/ZnSeS, ZnSe/ZnCdSe and ZnCdSe/ZnSeS have showed photopumped lasing capability in the blue-green region at a low threshold power and high temperatures. The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk H-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology.

Su, Ching-Hua↗

NASA NTRS2003

Creep Resistance of ZrO2 Ceramic Improved by the Addition of a Small Amount of Er2O3

Zirconia (ZrO2) has great technological importance in structural, electrical, and chemical applications. It is the crucial component for state-of-the art thermal barrier coatings and an enabling component as a solid electrolyte for solid-oxide fuel cell systems. Pure ZrO2 is of limited use for industrial applications because of the phase transformations that occur. Upon the addition of stabilizers, cubic (c-ZrO2) and tetragonal (t-ZrO2) forms can be preserved. It is the stabilized and partially stabilized forms of zirconia that function as thermal barrier coatings, solid electrolytes, and oxygen sensors and that have numerous applications in the electrochemical industry. The cubic form of ZrO2 is typically stabilized through Y2O3 additions. However, Y2O3-stabilized zirconia is susceptible to deformation at high temperatures (greater than 900 C) because of the large number of slip systems and the high oxygen diffusion rates, which result in high creep rates at high temperatures. Successful use of ZrO2 at high temperatures requires that new dopant additives be found that will retain or enhance the desirable properties of cubic ZrO2 and yet produce a material with lower creep rates. At the NASA Glenn Research Center, erbium oxide (Er2O3) was identified as a promising dopant for improving the creep resistance of. ZrO2. The selection of Er2O3 was based on the strong interactions of point defects and dislocations. Single crystals of 5 mol% Er2O3- doped ZrO2 rods (4 mm in diameter) and monofilaments (200 to 300 mm in diameter and 30 cm long) were grown using the laser-heated float zone technique, and their creep behavior was measured as a function of temperature. The addition of 5 mol% Er2O3 to single-crystal ZrO2 improved its creep resistance at high temperatures by 2 to 3 orders of magnitude over state-of-the-art Y2O3-doped crystals. Detailed microstructural characterization of ZrO2-Er2O3 single crystals has identified new mechanisms for improving the creep resistance of this class of materials. Adding Er2O3 to ZrO2 results in microstructure of stable and metastable tetragonal precipitates that with thermal treatment evolve to a tweed structure of nanosize tetragonal lamellae. The superior high-temperature creep resistance of Er2O3-doped ZrO2 is attributed to nanoscale precipitation hardening. Doping with Er2O3 will significantly increase the upper-use temperature limit of ZrO2. Potential applications include using Er2O3-doped ZrO2 as a high-temperature fiber for structural applications and adding Er2O3 to reduce the sintering rates of ZrO2 thermal barrier coatings. This work was conducted at Dpto. de F sica de la Materia Condensada, Universidad de Sevilla, Spain, and at NASA Glenn.

Martinez-Fernandez, Julian↗

NASA NTRS2019

Using Defects to Create Ceramics with Giant Permittivity as Ultracapacitors

Dielectrics with a high and weakly- temperature-dependent permittivity are highly desirable for the development of high performance energy storage devices. It is well known that ferroelectrics (FEs) exhibit a high permittivity that is strongly dependent on the temperature due to phase transition. In this project, the FE BaTiO3 (BTO), based ceramics are developed as ultra-capacitors by introducing defects to eliminate the phase transition and enhance the permittivity. The ceramics are fabricated using a unique process: BTO nanoparticles are coated with a nano-layer of SiO2 and, then, sintered in vacuum using SPS process. The ceramics exhibit a giant permittivity and many other unique properties.

Talebinezhad, H.↗

DOE OSTI2023

Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

The vast chemical space of emerging semiconductors, like metal halide perovskites, and their varied requirements for semiconductor applications have rendered trial-and-error environmentally unsustainable. Here, in this work, we demonstrate RoboMapper, a materials acceleration platform (MAP), that achieves 10-fold research acceleration by formulating and palletizing semiconductors on a chip, thereby allowing high-throughput (HT) measurements to generate quantitative structure-property relationships (QSPRs) considerably more efficiently and sustainably. We leverage the RoboMapper to construct QSPR maps for the mixed ion FA 1-y Cs y Pb(I 1-x Br x ) 3 halide perovskite in terms of structure, bandgap, and photostability with respect to its composition. We identify wide-bandgap alloys suitable for perovskite-Si hybrid tandem solar cells exhibiting a pure cubic perovskite phase with favorable defect chemistry while achieving superior stability at the target bandgap of ~1.7 eV. RoboMapper’s palletization strategy reduces environmental impacts of data generation in materials research by more than an order of magnitude, paving the way for sustainable data-driven materials research.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Combinatorial investigation of structural and optical properties of cation-disordered ZnGeN 2

Cation-disordered ZnGeN 2 shows promise for application as a blue-green emitter in light-emitting devices, but more foundational work is necessary to understand structure–property relationships. In this work, we present a combinatorial exploration of the experimental phase space of wurtzite (cation-disordered) ZnGeN 2 using high-throughput co-sputtering. Structure, morphology and optical properties are explored as a function of cation composition and synthesis temperature. ZnGeN 2 is found to crystallize in the wurtzite structure ranging from Zn-rich to Ge-rich compositions. X-ray diffraction refinements reveal a continuous shift in cell volume with off-stoichiometry, indicating alloy-like structural behavior. Furthermore, the optical absorption of all films examined is lower in energy than the value predicted for cation-ordered ZnGeN 2 , suggesting that cation disorder is decreasing the bandgap. Additionally, the absorption threshold shifts continuously to higher energy for Ge-rich samples, consistent with bandgap shifts due to alloy-like structural behavior. Defect formation energy diagrams are calculated to help guide understanding of off-stoichiometry from a defect complex perspective. This work paves the way toward use of ZnGeN 2 as a bandgap-tunable optoelectronic semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

The optical spectra of neutral oxygen vacancies (F 0 centers) in the bulk MgO lattice are investigated using density matrix embedding theory. The impurity Hamiltonian is solved with the complete active space self-consistent field and second-order n-electron valence state perturbation theory (NEVPT2-DMET) multireference methods. Here, to estimate defect-localized vertical excitation energies at the nonembedding and thermodynamic limits, a double extrapolation scheme is employed. The extrapolated NEVPT2-DMET vertical excitation energy value of 5.24 eV agrees well with the experimental absorption maxima at 5.03 eV, whereas the excitation energy value of 2.89 eV at the relaxed triplet defect-localized state geometry overestimates the experimental emission at 2.4 eV by only nearly 0.5 eV, indicating the involvement of the triplet–singlet decay pathway.

embedding↗

DOE OSTI2021

A deep learning interatomic potential developed for atomistic simulation of carbon materials

Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. As a result, the excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

Vanadium oxides have been extensively studied as phase-change memory units in artificial synapses for neuromorphic computing due to their metal-insulator transitions (MIT) at or near room temperature. Recently, injection of charge carriers into vanadium oxides, e.g., via optically via a heterostructure, has been proposed as an alternative switching mechanism and also potentially as a means to tune the MIT temperature. In this study, we explore the formation of small polarons in the low temperature (LT) insulating phases for V 3 O 5 ,VO 2 , and V 2 O 3 , and the barriers to their migration using density functional theory calculations. We find that V 3 O 5 exhibits very low hole and electron polaron migration barriers (<100 meV) compared to V 2 O 3 and VO 2 , leading to much higher estimated polaronic conductivity. We also link the relative migration barriers to the amount of distortion that has to travel when the polaron migrate from one site to another. Polarons in V 3 O 5 also have smaller binding energies to vanadium and oxygen vacancy defects. Furthermore, these results suggest that the triggering of the MIT via injection of charge carriers are due to the formation of small polarons that can migrate rapidly through the crystal.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

In-Cu alloy substrates for low-temperature chemical vapor deposition of Mo2C

Two-dimensional transition metal carbides are promising materials because of their potential for combining the favorable properties of transition metal carbides with the high aspect ratio of two-dimensional materials. Though commonly produced by top-down wet-chemical synthesis methods, synthesis by chemical vapor deposition is being considered because of its ability to achieve large areas, controlled layer thickness, and reduced defect density. Typically, liquid Cu is used as a synthesis substrate, though the high melting temperature of Cu (1085 °C) requires high synthesis temperatures. Thus, alternative substrates have been studied in order to reduce the necessary melting temperature. This work systematically studies the impact of synthesis parameters and substrate composition on the growth of ultrathin Mo2C (∼4–120 nm thick) by chemical vapor deposition on an In-Cu alloy. Mo2C flake size increases, and graphene/Mo2C heterostructures form with an increase in the methane flow rates. Increasing the In composition slightly decreases surface coverage and coalescence but does not appreciably impact the Mo2C flake size. Increasing In content also decreases the alloy substrate melting temperature so that a lower temperature synthesis (800 °C) can be performed. However, the necessary high temperatures for pyrolysis of methane lead to a lower limit for the synthesis temperature, similar to graphene.

Young, Katherine T. (ORCID:0000000285845576)↗

DOE OSTI2023

Constraining braneworlds with entanglement entropy

We propose swampland criteria for braneworlds viewed as effective field theories of defects coupled to semiclassical gravity. We do this by exploiting their holographic interpretation. We focus on general features of entanglement entropies and their holographic calculations. Entropies have to be positive. Furthermore, causality imposes certain constraints on the surfaces that are used holographically to compute them, most notably a property known as causal wedge inclusion. As a test case, we explicitly constrain the Dvali-Gabadadze-Porrati term as a second-order-in-derivatives correction to the Randall-Sundrum action. We conclude by discussing the implications of these criteria for the question on whether entanglement islands in theories with massless gravitons are possible in Karch-Randall braneworlds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1974

Surface topographical effects on the structural growth of thick sputtered metal and alloy coatings

Thick sputtered S-Monel, silver, and 304 stainless steel coatings were deposited on mica and metal substrates with various surface finishes to investigate the structural growth of the coating by scanning electron microscopy. The geometry and the surface structure of the nodules are characterized. Compositional changes within the coating were analyzed by X-ray dispersion miscroscopy. Defects in the surface finish act as preferential nucleation sites and form isolated and complex nodules and various surface overgrowths in the coating. The nodule boundaries are very vulnerable to chemical etching, and these nodules do not disappear after full annealing. Further, they have undesirable effects on mechanical properties; cracks are initiated at the nodules when the coating is stressed by mechanical forces.

Spalvins, T.↗

NASA NTRS1980

Ion-implanted laser annealed silicon solar cells

Development of low cost solar cells fabrication technology is being sponsored by NASA JPL as part of the Low Cost Solar Array Project (LSA). In conformance to Project requirements ion implantation and laser annealing were evaluated as junction formation techniques offering low cost-high throughput potential. Properties of cells fabricated utilizing this technology were analyzed by electrical, transmission electron microscopy, Rutherford backscattering and secondary ion mass spectrometry techniques. Tests indicated the laser annealed substrates to be damage free and electrically active. Similar analysis of ion implanted furnace annealed substrates revealed the presence of residual defects in the form of dislocation lines and loops with substantial impurity redistribution evident for some anneal temperature/time regimes. Fabricated laser annealed cells exhibited improved spectral response and conversion efficiency in comparison to furnace annealed cells. An economic projection for LSA indicates a potential for considerable savings from laser annealing technology.

Katzeff, J. S.↗

NASA NTRS1989

Jet-resolved vibronic structure in the higher excited states of N2O - Ultraviolet three-photon absorption spectroscopy from 80,000 to 90,000/cm

Ionization-detected UV multiphoton absorption spectroscopy of the excited states of N2O is presented, showing Rydberg structure within 20,000/cm of the first ionization threshold. Despite evidence for strong Rydberg-continuum coupling in the form of broadened bands and Fano line-shapes, the Rydberg structure persists, with atomic-like quantum defects and vibration structure well-matched with that of the ion. In the most clearly resolved spectrum, corresponding to the 3p(delta)1Pi state, Renner-Teller and Herzberg-Teller coupling of electronic and vibrational angular momentum are revealed. It is suggested that these mixings are properties of the N2O(+)Pi ion core.

Patsilinakou, E.↗

NASA NTRS2003

Impedance-Based Structural Health Monitoring for Composite Laminates at Cryogenic Environments

One of the important ways of increasing the payload in a reusable launch vehicle (RLV) is to replace heavy metallic materials by lightweight composite laminates. Among various parts and systems of the RLV, this project focuses on tanks containing cryogenic fuel. Historically, aluminum alloys have been used as the materials to construct fuel tanks for launch vehicles. To replace aluminum alloys with composite laminates or honeycomb materials, engineers have to make sure that the composites are free of defects before, during, and after launch. In addition to robust design and manufacturing procedures, the performance of the composite structures needs to be monitored constantly.In recent years, the impedance-based health monitoring technique has shown its promise in many applications. This technique makes use of the special properties of smart piezoelectric materials to identify the change of material properties due to the nucleation and progression of damage. The piezoceramic patch serves as a sensor and an actuator simultaneously. The piezoelectric patch is bonded onto an existing structure or embedded into a new structure and electrically excited at high frequencies. The signature (impedance or admittance) is extracted as a function of the exciting frequency and is compared with the baseline signature of the healthy state. The damage is quantified using root mean square deviation (RMSD) in the impedance signatures with respect to the baseline signature. A major advantage of this technique is that the procedure is nondestructive in nature and does not perturb the properties and performance of the materials and structures. This project aims at applying the impedance-based nondestructive testing technique to the damage identification of composite laminates at cryogenic temperature.

Tseng, Kevin↗

NASA NTRS2012

Turbine Engine Disk Rotor Health Monitoring Assessment Using Spin Tests Data

Detecting rotating engine component malfunctions and structural anomalies is increasingly becoming a crucial key feature that will help boost safety and lower maintenance cost. However, achievement of such technology, which can be referred to as a health monitoring remains somewhat challenging to implement. This is mostly due to presence of scattered loading conditions, crack sizes, component geometry and material properties that hinders the simplicity of imposing such application. Different approaches are being considered to assist in developing other means of health monitoring or nondestructive techniques to detect hidden flaws and mini cracks before any catastrophic events occur. These methods extend further to assess material discontinuities and other defects that have matured to the level where a failure is very likely. This paper is focused on presenting data obtained from spin test experiments of a turbine engine like rotor disk and their correlation to the development of a structural health monitoring and fault detection system. The data collected includes blade tip clearance, blade tip timing measurements and shaft displacements. The experimental results are collected at rotational speeds up to 10,000 Rpm and tests are conducted at the NASA Glenn Research Center s Rotordynamics Laboratory via a high precision spin system. Additionally, this study offers a closer glance at a selective online evaluation of a rotating disk using advanced capacitive, microwave and eddy current sensor technology.

Abdul-Aziz, Ali↗

NASA NTRS2012

Anomaly Detection Techniques with Real Test Data from a Spinning Turbine Engine-Like Rotor

Online detection techniques to monitor the health of rotating engine components are becoming increasingly attractive to aircraft engine manufacturers in order to increase safety of operation and lower maintenance costs. Health monitoring remains a challenge to easily implement, especially in the presence of scattered loading conditions, crack size, component geometry, and materials properties. The current trend, however, is to utilize noninvasive types of health monitoring or nondestructive techniques to detect hidden flaws and mini-cracks before any catastrophic event occurs. These techniques go further to evaluate material discontinuities and other anomalies that have grown to the level of critical defects that can lead to failure. Generally, health monitoring is highly dependent on sensor systems capable of performing in various engine environmental conditions and able to transmit a signal upon a predetermined crack length, while acting in a neutral form upon the overall performance of the engine system.

Abdul-Aziz, Ali↗

DOE OSTI2024

The nontrivial effects of annealing on superconducting properties of Nb single crystals

The effect of annealing on the superconducting properties of niobium single crystals was studied using optical, magnetic, and scanning tunneling microscopy (STM) methods. Pieces of the same crystal boule were studied before and after the annealing at 800 ${^\circ}\textrm{C}$, 1400 ${^\circ}\textrm{C}$, and near the melting point of niobium (2477 ${^\circ}\textrm{C}$). The initial samples had a high hydrogen content and low-temperature imaging revealed large hydrides (hundreds of micrometers) appearing below 190 K. The formation of these large precipitates is already completely suppressed by annealing at 800 ${^\circ}\textrm{C}$. However, the overall superconducting properties of the annealed samples did not improve and, in fact, worsened. In particular, the superconducting transition temperature decreased, the upper critical field increased, and the pinning strength increased. In the STM study, the sample was annealed initially at 400 ${^\circ}\textrm{C}$, measured, annealed at 1700 ${^\circ}\textrm{C}$, and measured again. The STM revealed a ‘dirty’ superconducting gap with a significant spatial variation in tunneling conductance after annealing at 400 ${^\circ}\textrm{C}$. The clean gap was recovered after annealing at 1700 ${^\circ}\textrm{C}$. This is likely due to oxygen redistribution near the surface, which is always covered by oxide layers in as-grown crystals. Our results indicate that vacuum annealing at least up to 1400 ${^\circ}\textrm{C}$, while removing a large percentage of hydrogen, introduces additional nanosized defects, likely hydride precipitates, that act as efficient pair-breaking and pinning centers. The dimensionless scattering rate is estimated to have increased from $\Gamma = 0.2$ to about $\Gamma = 0.4$ after annealing at 1400 ${^\circ}\textrm{C}$. These results on single crystals differ drastically from those obtained in polycrystalline bulk niobium (i.e. cut from superconducting radio-frequency cavities), where annealing is known to have a significant positive effect that is attributed to the improvement of the crystalline structure masking the more subtle influence of the hydrides.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Properties of a thick-section narrow-gap gas tungsten arc weld of cast Haynes 282

Abstract A 50.8-mm-deep gas tungsten arc weld was made with matching filler metal in cast Haynes 282 alloy. The narrow-gap joint was filled with 104 weld beads. Visual and dye-penetrant inspection of cross-weld specimens indicated that the cast base metal contained numerous casting defects. No visible indications of physical defects were found in the weld deposit. The weld heat-affected zone was characterized by microcracking and localized recrystallization. The cause of the cracking could not be determined. Hardness testing showed that a softened region in the as-welded heat-affected zone was nearly eliminated by post-weld heat treatment. Tensile testing up to 816 °C showed that cross-weld specimen strengths ranged from 57 to 79% of the cast base metal tensile strength. The stress-rupture strengths of cross-weld specimens are within 20% of base metal reference data. Failures of both tensile and stress-rupture specimens occurred in the base metal.

282↗