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At least 1,135 records · Page 63

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DOE OSTI2019

Utilizing TiO 2 amorphous precursors for polymorph selection: An in situ TEM study of phase formation and kinetics

Selective synthesis of metastable polymorphs requires a fundamental understanding of the complex energy landscapes in which these phases form. Recently, the development of in situ high temperature and controlled atmosphere transmission electron microscopy has enabled the direct observation of nucleation, growth, and phase transformations with near atomic resolution. In this work, we directly observe the crystallization behavior of amorphous TiO 2 thin films grown under different pulsed laser deposition conditions and quantify the mechanisms behind metastable crystalline polymorph stabilization. Films deposited at 10 mTorr chamber oxygen pressure crystallize into nanocrystalline Anatase at 325 degrees C, whereas films deposited at 2 mTorr crystallize into significantly larger needle-like grains of Brookite and Anatase at 270 degrees C. Increasing film deposition rate by a factor of 4 results in a 10x increase in the crystalline growth front velocity as well as a decrease in crystallization temperature from 270 degrees C to 225 degrees C. Engineering the amorphous precursor state through deposition conditions therefore provides routes to microstructure control and the accessibility of higher energy metastable phases.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Processing of SOFC Anodes for Enhanced Intermediate Temperature Catalytic Activity at High Fuel Utilization (Final Report)

The overall objective was to infiltrate anodes with nanoparticle catalysts so that anode catalytic performance can be improved as anode operation temperature is reduced from 800°C to intermediate temperatures of 700°C and 600°C and as anode fuel utilization is increased. The addition of nickel nanoparticle catalysts into the anode improves performance by providing additional triple phase boundaries (TPBs), increasing the density of electrochemical reaction sites. To achieve this goal, both liquid phase and vapor phase methods for depositing nickel nanoparticles in the anode active layer, the region of the anode near the electrolyte where the electrochemical reaction occurs. It is imperative that nanoparticles are stable against coarsening during long-term operation, so the mechanisms and kinetics of nanoparticle stability during cell operation will be investigated. Finally, priority is given to processes that are scalable and easily transferable to industry, leveraging existing Ni-YSZ cermet anode technology. Utilizing nickel nanoparticles at different temperatures has different considerations that will be addressed. At the upper end of the intermediate temperature range (800°C), it is important that performance improvement is maintained over long periods by mitigating the instability of nanoparticles. At the middle of the temperature range (700°C), it is important that performance improvement is maintained at high fuel utilizations. At the lower end of the temperature range (600°C), where the performance of cells is poor due to increased resistances, it is important to improve anode performance by significantly increasing the electrochemical reaction site density, while nanoparticle durability is less of an issue. Finally, the objective was to explore mixed ionic and electronic (MIEC) nanoparticle catalysts like GDC to see if 2-phase boundaries can be created to increase the electrochemical reactions at the anode.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

Porous Organic Cage Membranes for Molecular Gas Separations (Final Technical Report for DE-SC0021357)

This proposal aims at demonstrating the development of a novel family of membranes, composed of porous organic cages (POC) which offer the possibility of displaying high separation performance for challenging molecular gas separations relevant to natural gas purification, and olefin/paraffin separation. The proposed POCs synthesized in membrane form will display the most desirable properties of polymers (facile processability and flexibility) and inorganic materials (hierarchically ordered pores with molecular sieving properties) leading to highly selective and permeable membranes. POCs should display distinctive structural, compositional, adsorption and transport properties than those of conventional porous materials, opening the doors for a new research direction in membrane science, and gas separations. Our preliminary results demonstrate the feasibility of preparing POC crystals with controlled size, and continuous POC membranes with remarkable high permeances, and separation ability for CO 2 /CH 4 , N 2 /CH 4 and C 3 H 6 /C 3 H 8 separations serving as a solid foundation for our proposed work. Fundamentally, this proposal aims at elucidating separation mechanisms of different gas mixtures related to natural gas composition, and olefin/paraffin separation over porous organic cage membranes. The proposed research will result in fundamental understanding of adsorption and transport properties of industrially relevant gas molecules through novel microporous membranes, and may lead to the development of a cost effective membrane technology for natural gas purification, and olefin/paraffin separation surpassing the conventional benchmark technology distillation. Furthermore, we aim at demonstrating selective water transport through POC membranes, which can be positively impactful in numerous industrial applications in which water is present. The ability to fabricate thin, chemically and mechanically stable POC membranes for societal relevant gas separations constitute a new and distinctive direction in membrane science. Our proposed work aims at addressing some of the challenges recognized in the Research Agenda for Transforming Separation Science . Specifically: (a) advancing understanding of complex mixtures on separation performance; (b) exploring thermodynamic and kinetic mechanisms through the elucidation of separation mechanisms, and (c) study potential stability issues of the membranes to be assessed by evaluating the long term membrane stability and performance at various temperatures and pressures. The team is uniquely qualified to execute the proposed work. The PI has solid expertise in the rational molecular engineering design of porous crystalline membranes for molecular gas separations. The PNNL collaborator has extensive experience in the synthesis, characterization, and functional applications of microporous crystals, with particular emphasis on gas adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

High Fidelity Simulations of a Methane-Oxygen Rotating Detonation Rocket Engine

The rotating detonation combustor (RDC) is an important realization of pressure gain combustion for practical applications. The RDC system is characterized by a highly unsteady flow field, with multiple reflected pressure waves following the strong detonations and the existence of partially-burnt gases entrained within the detonation annulus during the injector recovery process. While experimental efforts have provided macroscopic properties of an RDC with a given fuel-oxidizer mixture and geometry, limited optical access and reduced lifespan of flow-field diagnostic equipment constrain understanding of the mechanisms that lend to wave stability, controllability, and sustainability. To this end, high-fidelity numerical simulations of the Air Force Research Laboratory (AFRL) methane-oxygen rotating detonation rocket engine (RDRE) are performed to provide detailed insight into the detonation physics and anomalous behavior within the combustor. The results highlight the merit of high-fidelity numerical studies in analyzing the combustion processes and injector dynamics of a complex combustion system. The simulations capture the general wave behavior observed within the experimental studies. Three different operating conditions, with varying global equivalence ratio and system mass flow rate, are considered: (1) baseline configuration, (2) high equivalence ratio, and (3) high mass flow rate. The high mass flow rate case results in increased detonation wave strength whereas the high equivalence ratio results in increased deflagrative heat release. The high equivalence ratio case results in chaotic behavior with two pairs of counter-rotating detonation waves, whereas a single pair of co-rotating waves is observed in the baseline and high mass flow rate cases. Further, parasitic combustion of the reactant mixture ahead of the detonation wave diminishes its strength and reduces propagation speed to approximately 50-60\% of the Chapman-Jouguet (CJ) condition. In this work, a detailed analysis of the detonation wave behavior, injector dynamics, and the statistics of combustion parameters are presented.

Prakash, Supraj↗

DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing

Oxide-dispersion-strengthened (ODS) steels have long been viewed as a prime solution for harsh environments. However, conventional manufacturing of ODS steels limits the final product geometry, is difficult to scale up to large components, and is expensive due to multiple highly involved, solid-state processing steps required. Additive manufacturing (AM) can directly incorporate dispersion elements (e.g., Y, Ti and O) during component fabrication, thus bypassing the need for an ODS steel supply chain, the scale-up challenges of powder processing routes, the buoyancy challenges associated with casting ODS steels, and the joining issues for net-shape component fabrication. In the AM process, the diffusion of the dispersion elements in the molten steel plays a key role in the precipitation of the oxide particles, thereby influencing the microstructure, thermal stability and high-temperature mechanical properties of the resulting ODS steels. In this work, the atomic diffusivities of Y, Ti, and O in molten 316L stainless steel (SS) as functions of temperature are determined by ab initio molecular dynamics simulations. The latest Vienna Ab initio Simulation Package (VASP) package that incorporates an on-the-fly machine learning force field for accelerated computation is used. At a constant temperature, the time-dependent coordinates of the target atoms in the molten 316L SS were analyzed in the form of mean square displacement in order to obtain diffusivity. The values of the diffusivity at multiple temperatures are then fitted to the Arrhenius form to determine the activation energy and the pre-exponential factor. Given the challenges in experimental measurement of atomic diffusivity at such high temperatures and correspondingly the lack of experimental data, this study provides important physical parameters for future modeling of the oxide precipitation kinetics during AM process.

Chemistry↗

NASA NTRS1965

Thermal instability.

Stability of dilute gas in mechanical and thermal equilibrium with application to nongravitational condensation phenomena in astronomy, particularly solar corona

GAS DYNAMICS↗

NASA NTRS1973

Variable conductance heat pipes from the laboratory to space

Heat pipes were developed which can be used as (1) a variable conductance link between a heat source and sink which provides temperature stability; (2) a feedback control mechanism that acts to directly maintain the source at a constant temperature; (3) or as a thermal diode that allows heat to be transferred in one direction only. To establish flight level confidence in these basic control techniques, the Ames Heat Pipe Experiment (AHPE) was launched in August 1972 and the Advanced Thermal Control Flight Experiment (ATFE) is scheduled for launch in May 1973. The major efforts of the technology development, initial flight results of the AHPE, and ground test data of the ATFE are discussed.

Kirkpatrick, J. P.↗

NASA NTRS1975

Program for refan JT8D engine design, fabrication and test, phase 2

The objective of the JT8D refan program was to design, fabricate, and test certifiable modifications of the JT8D engine which would reduce noise generated by JT8D powered aircraft. This was to be accomplished without affecting reliability and maintainability, at minimum retrofit cost, and with no performance penalty. The mechanical design, engine performance and stability characteristics at sea-level and altitude, and the engine noise characteristics of the test engines are documented. Results confirmed the structural integrity of the JT8D-109. Engine operation was stable throughout the airplane flight envelope. Fuel consumption of the test engines was higher than that required to meet the goal of no airplane performance penalty, but the causes were identified and corrected during a normal pre-certification engine development program. Compared to the baseline JT8D-109 engine, the acoustically treated JT8D-109 engine showed noise reductions of 6 PNdB at takeoff and 11 PNdB at a typical approach power setting.

Glass, J. A.↗

NASA NTRS1977

The new applications of sputtering and ion plating

The potential industrial applications of sputtering and ion plating are strictly governed by the unique features these methods possess. The outstanding features of each method, the resultant coating characteristics and the various sputtering modes and configurations are discussed. New, more complex coatings and deposits can be developed such as graded composition structures (metal-ceramic seals), laminated and dispersion strengthened composites which improve the mechanical properties and high temperature stability. Specific industrial areas where future effort of sputtering and ion plating will concentrate to develop intricate alloy or compound coatings and solve difficult problem areas are discussed.

Spalvins, T.↗

NASA NTRS1976

Characterization of crust formation on a parent body of achondrites and the moon by pyroxene crystallography and chemistry

Single crystal X-ray diffraction and electron microprobe techniques were used to study lunar crustal pyroxenes in a cataclastic norite, a pyroxene-rich clast, and anorthosite lunar samples, and also in meteorites including diogenites, eucrites, and the Yamoto (1) howardite. The crystallographic and chemical characteristics of pyroxenes in these materials are compared and are discussed in terms of the lower stability limit of pigeonite. A mechanical mixing model of howardite is proposed.

Takeda, H.↗

NASA NTRS1977

The new applications of sputtering and ion plating

Spalvins, T.↗

NASA NTRS1977

New materials for high temperature turbines; ONERA's DS composites confronted with blade problems

ONERA's refractory DS composites were cited as materials required for use in advanced aircraft turbines, operating at high temperatures. These materials were found to be reliable in the construction of turbine blades. Requirements for a blade material in aircraft turbines operating at higher temperatures were compared with the actual performance as found in COTAC DS composite testing. The structure and properties of the more fully developed 74 and 741 types were specified. High temperature structural stability, impact of thermal and mechanical fatigue, oxidation resistance and coating capability were thoroughly evaluated. The problem of cooling passages in DS eutectic blades is also outlined.

Bibring, H.↗

NASA NTRS1981

The choice of numerical boundary conditions for hyperbolic systems

Two fundamental problems for mixed initial boundary value problems with applications in fluid mechanics are discussed. First, different stability properties are discussed which are of importance for long time integrations and steady state calculations. Secondly, a new numerical technique for problems with an artificial boundary is introduced.

Gustafson, B.↗

NASA NTRS1982

Space station technology

A status report is given concerning the technology assessment and implementation effort begun by NASA to provide the basis for a 'permanent' manned space station. NASA's space station technology discipline working groups are identified, and the groups' ground rules and technology and design goals are outlined. Selected examples of high-priority technology tasks are examined to delineate the extent to which space station design and use depend on advanced technology developments of the future. Attention is devoted to working group programs dealing with data management, power and thermal systems, auxiliary propulsion, attitude control and stabilization, communications, structural elements and mechanisms, environmental control and life-support systems, human capabilities, and systems and operations analysis.

Holloway, P. F.↗

NASA NTRS1983

Self-regulating star formation - The rate limit set by ionizing photons

In the present investigation the possibility is explored that during galaxy formation the gas has the capacity to generate stars so rapidly that the back reaction of the young stars on the gas sets the limiting rate. Sources which could supply significant negative feedback include stellar winds, ionizing UV, and supernova explosions. However, only the simplest of these, the heating by ionizing UV, is currently considered. The UV production associated with a given amount of star formation is calculated, and the critical UV production rate above which the UV heating quenches star formation is estimated. It is argued that in the absence of more powerful limiting mechanisms the star formation will stabilize to provide this critical UV emissivity. It is found that this rate is in fact similar to that which galaxy formation models imply has actually occurred.

Cox, D. P.↗

NASA NTRS1984

Research in Structures and Dynamics, 1984

A symposium on advanced and trends in structures and dynamics was held to communicate new insights into physical behavior and to identify trends in the solution procedures for structures and dynamics problems. Pertinent areas of concern were (1) multiprocessors, parallel computation, and database management systems, (2) advances in finite element technology, (3) interactive computing and optimization, (4) mechanics of materials, (5) structural stability, (6) dynamic response of structures, and (7) advanced computer applications.

Robert J Hayduk↗

NASA NTRS1984

Vinylstyrylpyridine-modified bismaleimide composite resins

Vinylstilbazole (vinylstyrylpyridine) and vinylpolystyrylpyridine was prepared for the purpose of modifying bismaleimide composite resins. Cure studies of resin systems were investigated by differential scanning calorimetry. The vinylstyrylpyridine-modified bismaleimide composite resins were found to have lower cure and gel temperatures, and shorter cure times than the corresponding unmodified composite resins. The resin systems were reinforced with commercially available satin-weave carbon cloth fabricated by hot melt (or solvent) techniques. Thermal stability, flammability, moisture absorption, and mechanical properties of the composites (such as flexural strength, modulus, tensile and short beam shear strength) were determined. Composite laminates showed substantial improvements in both processability and mechanical properties compared to the bismaleimide control systems.

Hsu, M.-T. S.↗