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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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Pressure-Induced Local Structure Distortions in Cu(pyz)F(2)(H(2)O)(2)

We employed infrared spectroscopy along with complementary lattice dynamics and spin density calculations to investigate pressure-driven local structure distortions in the copper coordination polymer Cu(pyz)F{sub 2}(H{sub 2}O){sub 2}. Here, pyz is pyrazine. Our study reveals rich and fully reversible local lattice distortions that buckle the pyrazine ring, disrupt the bc-plane O-H {hor_ellipsis} F hydrogen-bonding network, and reinforce magnetic property switching. The resiliency of the soft organic ring is a major factor in the stability of this material. Interestingly, the collective character of the lattice vibrations masks direct information on the Cu-N and Cu-O linkages through the series of pressure-induced Jahn-Teller axis switching transitions, although Cu-F bond softening is clearly identified above 3 GPa. These findings illustrate the importance of combined bulk and local probe techniques for microscopic structure determination in complex materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides

Combined Rietveld refinements of x-ray and neutron powder diffraction data were used to understand the subtle structure distortions in 3-layer Aurivillius oxides that yield off-centering displacements in ferroelectric and multiferroic compositions. Ferroelectric phases including Bi{sub 2}A{sub 2}Ti{sub 3}O{sub 12} (A=La, Pr, Nd, La/Pr, La/Nd, Pr/Nd), Bi{sub 2}A{sub 2}TiNb{sub 2}O{sub 12} (A=Ca/Sr, Sr, and Sr/Ba) and Bi{sub 2}A{sub 2}TiTa{sub 2}O{sub 12} (A=Ca/Sr, and Sr/Ba) were studied to separate the effects of cation size and charge on the structure distortions and properties. A new approach to describing the local coordination around the Ti, Nb, and/or Ta ions is presented, where the oxygen octahedra are characterized as containing kinks in three dimensions. The kink angles follow trends with the A-site ionic radius and the ferroelectric polarization. The driving force for extensive cation site mixing between the Bi and A-site cations has been clearly established, with site mixing required to maintain interlayer bonding. - Graphical abstract: Distortion of the oxygen octahedra from planar geometries can be controlled via choice of the perovskite A-site cation, and the kink angle correlates with cation off-centering and ferroelectric polarization. Highlights: Black-Right-Pointing-Pointer A-site cations define the tilt and distortion of the octahedral. Black-Right-Pointing-Pointer Distortions of oxygen octahedra, ignoring the central cation, link to ferroelectric polarization. Black-Right-Pointing-Pointer Bi ion occupancy in the perovskite causes distortion of the oxygen sublattice. Black-Right-Pointing-Pointer We predict multiferroic behavior from off-centering caused by the Bi ion lone pair.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Lattice distortions and oxygen vacancies produced in Au+-irradiated nanocrystalline cubic zirconia

The oxygen ion conductivity, attributed to an oxygen vacancy mechanism, of yttria-stabilized zirconia membranes used in solid oxide fuel cells is restricted due to trapping limitations. In this work, a high concentration of oxygen vacancies has been deliberately introduced into nanocrystalline stabilizer-free zirconia through ion-irradiation. Oxygen vacancies with different charge states can be produced by varying irradiation temperatures. Due to the reduced trapping sites and high oxygen vacancy concentration, this work suggests that the efficiency of solid oxide fuel cells can be improved.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Efficient Simulation of Welding Distortion in Large Structures and Its Reduction by Jig Constraints

Two large construction machinery structures were welded separately with and without jig constraints. The welding distortion of the entire structure was measured by a 3D coordinate measuring system and simulated by elastic FEM using the inherent deformation method. To obtain an accurate inherent deformation, a thermal elastoplastic FE analysis of simple one-side fillet joints with and without jig constraints was performed. Efficient simulation of welding distortion in large structures was accomplished by applying inherent deformation in a localized region, and the effect of jig constraint on the reduction of welding distortion was clarified. The computation of inherent deformation, the weld zone definition and the conversion of inherent deformation into inherent strain were automated. Measured and computed welding distortions in large structures had a good correspondence with respect to both tendency and magnitude. Further investigation of jig configuration was performed for enhanced reduction of welding distortion. Alternative controlling techniques for common welded structures were also addressed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Broadband distortion modeling in Lyman-α forest BAO fitting

Recently, the Lyman-α absorption observed in the spectra of high-redshift quasars has been used as a tracer of large-scale structure by means of the three-dimensional Lyman-α forest auto-correlation function at redshift z≃ 2.3, but the need to fit the quasar continuum in every absorption spectrum introduces a broadband distortion that is difficult to correct and causes a systematic error for measuring any broadband properties. Here, we describe a k-space model for this broadband distortion based on a multiplicative correction to the power spectrum of the transmitted flux fraction that suppresses power on scales corresponding to the typical length of a Lyman-α forest spectrum. In implementing the distortion model in fits for the baryon acoustic oscillation (BAO) peak position in the Lyman-α forest auto-correlation, we find that the fitting method recovers the input values of the linear bias parameter b F and the redshift-space distortion parameter β F for mock data sets with a systematic error of less than 0.5%. Applied to the auto-correlation measured for BOSS Data Release 11, our method improves on the previous treatment of broadband distortions in BAO fitting by providing a better fit to the data using fewer parameters and reducing the statistical errors on βF and the combination b F (1+β F ) by more than a factor of seven. The measured values at redshift z=2.3 are βF=1.39 +0.11 +0.24 +0.38 -0.10 -0.19 -0.28 and bF(1+βF)=-0.374 +0.007 +0.013 +0.020 -0.007 -0.014 -0.022 (1σ, 2σ and 3σ statistical errors). Our fitting software and the input files needed to reproduce our main results are publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Optimization of Process Parameters for the Axial Distortion and Distortion Range During Die Quenching of a Spiral Bevel Gear

The strength of high-duty gears can be improved by carburizing and quenching processes. Quenching distortion is inevitable during the process, and it has direct effects on the precision of the gear. For spiral bevel gear with big diameter and small thickness, die quenching process is applied in the manufacturing to control the distortion in axial direction. Die quenching parameters must be optimized to minimize the distortion while considering non-uniformity of chemical compositions and loads. In this paper, material models of gear material (22CrMoH) built based on the phase transformation kinetics, static mechanical properties and phase transformation plasticity equations. Finite element analysis (FEA) models are conducted to study the whole die quenching process based on the production process. Die quenching experiments and testing of microstructures and distortions are conducted to verify the accuracy of the FEA models. The effects of loads and bottom die obliquity on the final distortion are studied to set the appropriate range and control distortion. The distortion was very sensitive to the bottom die obliquity and some part of load ranges. The distortion changes little when the load of inner die was in the range of 1.38-2.07 MPa and the load of outer die was in the range of 2.07-2.76 MPa. The distortion range is fitted the production requirements by setting the inclination angle of bottom die between 0.12° and 0.29°.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Lattice distortion in single crystal rare-earth arsenide/GaAs nanocomposites

Epitaxial single crystal nanocomposites comprised of rare-earth arsenide nanoparticles embedded in GaAs (001) layers produce a larger change in lattice parameter than expected from the lattice parameters of relaxed films. Despite similar cubic structures and lattice parameters, elongation of the interfacial bond length between the two materials induces additional strain causing an expansion in the nanocomposite lattice. The interface bond length is material dependent with an average atomic layer spacing at the ErAs:GaAs interface of 1.9 Å while the spacing at the ScAs:GaAs interface is only 1.4 Å. Implications for lattice matching various single crystal epitaxial nanostructures in semiconductors are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Phase Diagram of KxFe2-ySe2-zSz and the Suppression of its Superconducting State by an Fe2-Se/S Tetrahedron Distortion

We report structurally tuned superconductivity in a K{sub x}Fe{sub 2-y}Se{sub 2-z}S{sub z} (0 {le} z {le} 2) phase diagram. Superconducting T{sub c} is suppressed as S is incorporated into the lattice, eventually vanishing at 80% of S. The magnetic and conductivity properties can be related to stoichiometry on a poorly occupied Fe1 site and the local environment of a nearly fully occupied Fe2 site. The decreasing T{sub c} coincides with the increasing Fe1 occupancy and the overall increase in Fe stoichiometry from z = 0 to z = 2. Our results indicate that the irregularity of the Fe2-Se/S tetrahedron is an important controlling parameter that can be used to tune the ground state in the new superconductor family.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Distortion modes in halide perovskites: To twist or to stretch, a matter of tolerance and lone pairs

With first-principles calculations, we show that CsBX 3 halides withB=Sn or Pb undergo octahedral rotation distortions, while for B=Ge and Si, they undergo a ferroelectric rhombohedral distortion accompanied by a rhombohedral stretching of the lattice. We demonstrate that these are mutually exclusive at their equilibrium volume although different distortions may occur as functions of lattice expansion. The choice between the two distortion modes is in part governed by the Goldschmidt tolerance factor. However, another factor explaining the difference between Sn and Pb compared with Ge and Si is the stronger lone-pair character of Ge and Si when forced to be divalent as is the case in these structures. The lone-pair chemistry is related to the off centering. While the Si-based compounds have not yet been synthesized, the Ge compounds have been established experimentally. As a final test of the importance of the tolerance factor we consider RbGeX 3 , which has smaller tolerance factor than the corresponding CsGeX 3 because Rb is smaller than Cs. We find that it can lower its energy by both rotations or rhombohedral off-centering distortions but the latter lower the energy slightly more efficiently.

36 MATERIALS SCIENCE↗