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At least 1,621 records · Page 90

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DOE OSTI2013

Matrix isolation infrared spectroscopic and theoretical study of 1,1,1-trifluoro-2-chloroethane (HCFC-133a)

The molecular structure and infrared spectrum of the atmospheric pollutant 1,1,1-trifluoro-2-chloroethane (HCFC-133a; CF{sub 3}CH{sub 2}Cl) in the ground electronic state were characterized experimentally and theoretically. Excited state calculations (at the CASSCF, MR-CISD, and MR-CISD+Q levels) have also been performed in the range up to ∼9.8 eV. The theoretical calculations show the existence of one (staggered) conformer, which has been identified spectroscopically for the monomeric compound isolated in cryogenic (∼10 K) argon and xenon matrices. The observed infrared spectra of the matrix-isolated HCFC-133a were interpreted with the aid of MP2/aug-cc-pVTZ calculations and normal coordinate analysis, which allowed a detailed assignment of the observed spectra to be carried out, including identification of bands due to different isotopologues ({sup 35}Cl and {sup 37}Cl containing molecules). The calculated energies of the several excited states along with the values of oscillator strengths and previous results obtained for CFCs and HCFCs suggest that the previously reported photolyses of the title compound at 147 and 123.6 nm [T. Ichimura, A. W. Kirk, and E. Tschuikow-Roux, J. Phys. Chem. 81, 1153 (1977)] are likely to be initiated in the n-4s and n-4p Rydberg states, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Probabilistic sizing of laminates with uncertainties

A reliability based design methodology for laminate sizing and configuration for a special case of composite structures is described. The methodology combines probabilistic composite mechanics with probabilistic structural analysis. The uncertainties of constituent materials (fiber and matrix) to predict macroscopic behavior are simulated using probabilistic theory. Uncertainties in the degradation of composite material properties are included in this design methodology. A multi-factor interaction equation is used to evaluate load and environment dependent degradation of the composite material properties at the micromechanics level. The methodology is integrated into a computer code IPACS (Integrated Probabilistic Assessment of Composite Structures). Versatility of this design approach is demonstrated by performing a multi-level probabilistic analysis to size the laminates for design structural reliability of random type structures. The results show that laminate configurations can be selected to improve the structural reliability from three failures in 1000, to no failures in one million. Results also show that the laminates with the highest reliability are the least sensitive to the loading conditions.

Shah, A. R.↗

DOE OSTI2020

Guanidinium-Assisted Surface Matrix Engineering for Highly Efficient Perovskite Quantum Dot Photovoltaics

Metal halide perovskite quantum dots (Pe-QDs) are of great interest in new-generation photovoltaics (PVs). However, it remains challenging in the construction of conductive and intact Pe-QD films to maximize their functionality. Herein, a ligand-assisted surface matrix strategy to engineer the surface and packing states of Pe-QD solids is demonstrated by a mild thermal annealing treatment after ligand exchange processing (referred to as “LE-TA”) triggered by guanidinium thiocyanate. The “LE-TA” method induces the formation of surface matrix on CsPbI 3 QDs, which is dominated by the cationic guanidinium (GA+) rather than the SCN-, maintaining the intact cubic structure and facilitating interparticle electrical interaction of QD solids. Consequently, the GA-matrix-confined CsPbI 3 QDs exhibit remarkably enhanced charge mobility and carrier diffusion length compared to control ones, leading to a champion power conversion efficiency of 15.21% when assembled in PVs, which is one of the highest among all Pe-QD solar cells. Additionally, the “LE-TA” method shows similar effects when applied to other Pe-QD PV systems like CsPbBr 3 and FAPbI 3 (FA = formamidinium), indicating its versatility in regulating the surfaces of various Pe-QDs. This work may afford new guidelines to construct electrically conductive and structurally intact Pe-QD solids for efficient optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Structural origin of recovered ferroelectricity in BaTi O 3 nanoparticles

Nanoscale BaTiO 3 particles (≈10 nm) prepared by ball-milling a mixture of oleic acid and heptane have been reported to have an electric polarization several times larger than that for bulk BaTiO 3 . In this work, detailed local, intermediate, and long-range structural studies are combined with spectroscopic measurements to develop a model structure of these materials. The X-ray spectroscopic measurements reveal large Ti off-centering as the key factor producing the large spontaneous polarization in the nanoparticles. Temperature-dependent lattice parameter changes reveal the sharpening of the structural phase transitions in these BaTiO 3 nanoparticles compared to the pure nanoparticle systems. In conclusion, sharp crystalline-type peaks in the barium oleate Raman spectra suggest that this component in the composite core-shell matrix, a product of mechanochemical synthesis, stabilizes an enhanced polar structural phase of the BaTiO 3 core nanoparticles.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗

NASA NTRS2016

Environmental Barrier Coatings for Ceramic Matrix Composites - An Overview

Ceramic Matrix Composites (CMCs) are increasingly being considered as structural materials for advanced power generation equipment. Broadly speaking the two classes of materials are oxide-based CMCs and non-oxide based CMCs. The non-oxide CMCs are primarily silicon-based. Under conditions prevalent in the gas turbine hot section the water vapor formed in the combustion of gaseous or liquid hydrocarbons reacts with the surface-SiO2 to form volatile products. Progressive surface recession of the SiC-SiC CMC component, strength loss as a result of wall thinning and chemical changes in the component occur, which leads to the loss of structural integrity and mechanical strength and becomes life limiting to the equipment in service. The solutions pursued to improve the life of SiC-SiC CMCs include the incorporation of an external barrier coating to provide surface protection to the CMC substrate. The coating system has become known as an Environmental Barrier Coating (EBC). The relevant early coatings work was focused on coatings for corrosion protection of silicon-based monolithic ceramics operating under severely corrosive conditions. The development of EBCs for gas turbine hot section components was built on the early work for silicon-based monolithics. The first generation EBC is a three-layer coating, which in its simplest configuration consists of a silicon (Si) base coat applied on top of the CMC, a barium-strontium-aluminosilicate (BSAS) surface coat resistant to water vapor attack, and a mullite-based intermediate coating layer between the Si base coat and BSAS top coat. This system can be represented as Si-Mullite-BSAS. While this baseline EBC presented a significant improvement over the uncoated SiC-SiC CMC, for the very long durations of 3-4 years or more expected for industrial operation further improvements in coating durability are desirable. Also, for very demanding applications with higher component temperatures but shorter service lives more rugged EBCs will be necessary. A second generation of EBCs incorporates rare earth silicates which have extremely favorable resistance against environmental attack and a higher temperature capability. Performance data for this class of EBCs is more limited and especially field data are not as extensive as for the first generation EBCs. Extensive laboratory, rig and engine testing, including testing of EBC coated SiC-SiC CMCs in actual field applications is in progress. The development of next generation EBCs with even higher temperature capability than the second generation EBC is also underway. This paper will discuss the current status of EBC technology and future direction based on literature survey.

Laboratory↗

DOE OSTI2014

Exotensioned structural members with energy-absorbing effects

Structural members having enhanced load bearing capacity per unit mass include a skeleton structure formed from strips of material. Notches may be placed on the strips and a weave of tensile material placed in the notches and woven around the skeleton structure. At least one pair of structural members can be jointed together to provide very strong joints due to a weave patterns of tensile material, such as Kevlar, that distributes stress throughout the structure, preventing stress from concentrating in one area. Methods of manufacturing such structural members include molding material into skeletons of desired cross section using a matrix of molding segments. Total catastrophic failures in composite materials are substantially avoided and the strength to weight ratio of structures can be increased.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Exotensioned structural members with energy-absorbing effects

36 MATERIALS SCIENCE↗

DOE OSTI2017

Exotensioned structural members with energy-absorbing effects

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Microstructural characterization of an irradiated RERTR-6 U-7Mo/AA4043 alloy dispersion fuel plate specimen blister-tested to a final temperature of 500°C

The Material Management and Minimization (M3) Reactor Conversion Program, in the past called the Reduced Enrichment for Research and Test Reactor (RERTR) Program, is developing low-enriched uranium (LEU) fuels for application in research reactors. U–Mo alloy dispersion fuel is one type being developed. Blister testing has been performed on different fuel plate samples to determine the margin to failure for fuel plates irradiated to different fission densities. Microstructural characterization was performed using scanning electron microscopy and transmission electron microscopy on a sample taken from a U-7Mo/AA4043 matrix dispersion fuel plate irradiated in the RERTR-6 experiment that was blister-tested up to a final temperature of 500°C. The results indicated that two types of grain/cell boundaries were observed in the U- 7Mo fuel particles, one with a relatively low Mo content and fission gas bubbles and a second type enriched in Si, due to interdiffusion from the Si-containing matrix, with little evidence of fission gas bubbles. With respect to the behavior of the major fission gas Xe, a significant amount of the Xe was still observed within the U-7Mo fuel particle, along with microns into the AA4043 matrix. For the fuel/matrix interaction layers that form during fabrication and then grow during irradiation, they change from the as-irradiated amorphous structure to one that is crystalline after blister testing. In the AA4043 matrix, the original Si-rich precipitates, which are typically observed in as-irradiated U-Mo dispersion fuel, get consumed due to interdiffusion with the U-7Mo fuel particles during the blister test. Lastly, the fission gas bubbles that were originally around 2 nm in diameter and resided on a fission gas superlattice in the intragranular regions of as-irradiated U-7Mo fuel grew in size (up to ~20 nm diameter) during blister testing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1968

Shock and vibration response of multistage structure

Study of the shock and vibration response of a multistage structure employed analytically, lumped-mass, continuous-beam, multimode, and matrix-iteration methods. The study was made on the load paths, transmissibility, and attenuation properties along a longitudinal axis of a long, slender structure with increasing degree of complexity.

Lee, S. Y.↗

NASA NTRS1996

Coset Codes Viewed as Terminated Convolutional Codes

In this paper, coset codes are considered as terminated convolutional codes. Based on this approach, three new general results are presented. First, it is shown that the iterative squaring construction can equivalently be defined from a convolutional code whose trellis terminates. This convolutional code determines a simple encoder for the coset code considered, and the state and branch labelings of the associated trellis diagram become straightforward. Also, from the generator matrix of the code in its convolutional code form, much information about the trade-off between the state connectivity and complexity at each section, and the parallel structure of the trellis, is directly available. Based on this generator matrix, it is shown that the parallel branches in the trellis diagram of the convolutional code represent the same coset code C(sub 1), of smaller dimension and shorter length. Utilizing this fact, a two-stage optimum trellis decoding method is devised. The first stage decodes C(sub 1), while the second stage decodes the associated convolutional code, using the branch metrics delivered by stage 1. Finally, a bidirectional decoding of each received block starting at both ends is presented. If about the same number of computations is required, this approach remains very attractive from a practical point of view as it roughly doubles the decoding speed. This fact is particularly interesting whenever the second half of the trellis is the mirror image of the first half, since the same decoder can be implemented for both parts.

Fossorier, Marc P. C.↗

DOE OSTI2010

All-order perturbation calculation of energies, hyperfine constants, multipole polarizabilities, and blackbody radiation shift in {sup 87}Sr{sup +}

Excitation energies of the [Kr]ns{sub 1/2}, [Kr]np{sub j}, [Kr]nd{sub j}, and [Kr]nf{sub j} (n{<=}9 and [Kr]=(1s{sup 2}2s{sup 2}2p{sup 6}3s{sup 2}3p{sup 6}3d{sup 10}4s{sup 2}4p{sup 6}) in Sr ii are evaluated. First-order, second-order, third-order, and all-order Coulomb energies and first-order and second-order Coulomb-Breit energies are calculated. Reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for the levels up to n=7. Electric-dipole (5s{sub 1/2}-np{sub j}, n=5-26), electric-quadrupole (5s{sub 1/2}-nd{sub j}, n=4-26), and electric-octupole (5s{sub 1/2}-nf{sub j}, n=4-26) matrix elements are calculated to obtain the ground-state E1, E2, and E3 static polarizabilities. Scalar and tensor polarizabilities for the 5p{sub j}-9p{sub j} and 4d{sub j}-8d{sub j} excited states in Sr ii are also calculated. All the above-mentioned matrix elements are determined using the all-order method. We also investigate the hyperfine structure in {sup 87}Sr{sup +}. The hyperfine A values and B values are determined for the first low-lying levels up to n=7. The quadratic Stark effect on hyperfine-structure levels of the {sup 87}Sr{sup +} ground state is investigated. The calculated shift for the (F=5,M=0){r_reversible}(F=4,M=0) transition is found to be 0.120(1) Hz/(kV/cm){sup 2}. These calculations provide a theoretical benchmark for comparison with the experiment and theory. A careful study of uncertainty of our calculations is carried out for the transition-matrix elements, line strengths, transition rates, lifetimes, polarizabilities, and the Stark shift coefficient.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

Selective laser pumping of magnetic sublevels in the hyperfine structure of the cesium atom

The evolution of the populations of the magnetic sublevels of the cesium atom ({sup 133}Cs isotope) in resonant laser fields with linear polarization is analyzed using the equations for the density matrix. Analytic expressions are derived for stationary populations resulting from laser-induced optical transitions on the hyperfine structure components F{sub g} = 3 ↔ F{sub e} = 2, 3 and F{sub f} = 4 ↔ F{sub e} = 3, 4 of lines D{sub 1} (6{sup 2}S{sub 1/2} → 6{sup 2}P{sub 1/2}) and D{sub 2} (6{sup 2}S{sub 1/2} → 6{sup 2}P{sub 3/2}) depending on the initial values of the populations. The numerical solution of the evolution equations gives the characteristic times of stabilization of the steady regime as functions of laser field intensities and detuning from optical resonance. We determine the sequences of optical transitions increasing (by more than an order of magnitude) the population of the lower sublevel 6{sup 2}S{sub 1/2}F{sub g} = 3 M = 0 of the “clock” microwave transition F{sub g} = 3 M = 0 ↔ F{sub f} = 4 M = 0 in the cesium frequency standard, which increases the signal intensity in the recording system by the same proportion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1997

Computational Modeling in Structural Materials Processing

High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.

Meyyappan, Meyya↗

NASA NTRS1990

Prospects for using carbon-carbon composites for EMI shielding

Since pyrolyzed carbon has a higher electrical conductivity than most polymers, carbon-carbon composites would be expected to have higher electromagnetic interference (EMI) shielding ability than polymeric resin composites. A rule of mixtures model of composite conductivity was used to calculate the effect on EMI shielding of substituting a pyrolyzed carbon matrix for a polymeric matrix. It was found that the improvements were small, no more than about 2 percent for the lowest conductivity fibers (ex-rayon) and less than 0.2 percent for the highest conductivity fibers (vapor grown carbon fibers). The structure of the rule of mixtures is such that the matrix conductivity would only be important in those cases where it is much higher than the fiber conductivity, as in metal matrix composites.

Gaier, James R.↗

NASA NTRS1996

Thermal Excitation System for Shearography (TESS)

One of the most convenient and effective methods of stressing a part or structure for shearographic evaluation is thermal excitation. This technique involves heating the part, often convectively with a heat gun, and then monitoring with a shearography device the deformation during cooling. For a composite specimen, unbonds, delaminations, inclusions, or matrix cracking will deform during cooling differently than other more structurally sound regions and thus will appear as anomalies in the deformation field. However, one of the difficulties that cause this inspection to be dependent on the operator experience is the conventional heating process. Fanning the part with a heat gun by hand introduces a wide range of variability from person to person and from one inspection to the next. The goal of this research effort was to conduct research in the methods of thermal excitation for shearography inspection. A computerized heating system was developed for inspection of 0.61 m (24 in.) square panels. The Thermal Excitation System for Shearography (TESS) provides radiant heating with continuous digital measurement of the surface temperature profile to ensure repeatability. The TESS device functions as an accessory to any electronic shearography device.

Lansing, Matthew D.↗

DOE OSTI2026

Characterization of γ′/γ″ compact and sandwich type precipitates during long-term high-temperature exposure in Ni-based superalloys

Here, the formation of γ′/γ″ co-precipitates is investigated in Ni-based superalloys with a varying Ti/Al ratio and Ta content and their stability is studied using long-term high-temperature exposure. Transmission electron microscopy and atom probe tomography analyses demonstrate that both higher Ti/Al ratios and increased Ta promote γ″ phase formation, leading to sandwich and compact structures. The compact co-precipitation significantly reduces γ′ precipitate coarsening during 10,000 h exposure at 700°C by restricting elemental diffusion, particularly of aluminum, from the γ matrix to the γ′ phase. For the alloy without a compact structure, and only γʹ precipitates, at the beginning of the exposure, the coarsening rate over 10,000 h was 3.5 times faster than for the alloy with compact γʹ/γʺ precipitates. Evidence of destabilization of the compact morphology was found to occur between 5,000 and 10,000 h exposure and originated from the extensive formation and growth of δ platelets that extended throughout the grains. Thus, the outer layer of the compact, which consists of γʺ, was subjected to the γ″ to δ phase transformation.

gamma double prime↗