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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS1979

Effect of steady-state temperature distortion and combined distortion on inlet flow to a turbofan engine

Flow angle, static pressure, total temperature and total pressure were measured in the inlet duct upstream of a turbofan engine operating with temperature distortion or combined pressure-temperature distortion. Such measurements are useful in the evaluation of analytical models of inlet distortion. A rotating gaseous-hydrogen burner and a circumferential 180 degrees-extent screen configuration mounted on a rotatable assembly generated the distortions. Reynolds number index was maintained at 0.5 and engine corrected low-rotor speeds were held at 6000 and 8600 rpm. The measurements showed that at the entrance to the engine, flow angle was largest in the hub region. As flow approached the engine, yaw angle (circumferential variation) increased and pitch angle (radial variation) decreased. The magnitude of static-pressure distortion measured along the inlet-duct and extended bullet nose walls increased exponentially as flow approached the engine.

Soeder, R. H.↗
NASA NTRS1996

Dynamic Inlet Distortion Prediction with a Combined Computational Fluid Dynamics and Distortion Synthesis Approach

A procedure has been developed for predicting peak dynamic inlet distortion. This procedure combines Computational Fluid Dynamics (CFD) and distortion synthesis analysis to obtain a prediction of peak dynamic distortion intensity and the associated instantaneous total pressure pattern. A prediction of the steady state total pressure pattern at the Aerodynamic Interface Plane is first obtained using an appropriate CFD flow solver. A corresponding inlet turbulence pattern is obtained from the CFD solution via a correlation linking root mean square (RMS) inlet turbulence to a formulation of several CFD parameters representative of flow turbulence intensity. This correlation was derived using flight data obtained from the NASA High Alpha Research Vehicle flight test program and several CFD solutions at conditions matching the flight test data. A distortion synthesis analysis is then performed on the predicted steady state total pressure and RMS turbulence patterns to yield a predicted value of dynamic distortion intensity and the associated instantaneous total pressure pattern.

Norby, W. P.↗
DOE OSTI2016

Local Jahn-Teller distortions and orbital ordering in Ba 3 Cu 1+x Sb 2-x O 9 investigated by neutron scattering

In this study, a spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba 3 CuSb 2 O 9 , enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba 3 Cu 1+x Sb 2-x O 9 at x = 0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO 3 octahedral configuration. In Ba 3 Cu 1.1 Sb 1.9 O 9 , JT ordering of the distorted CuO 3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba 3 CuSb 2 O 9 , even though the CuO 3 octahedra are JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba 3 CuSb 2 O 9 below 50 K is absent in Ba 3 Cu 1.1 Sb 1.9 O 9 . Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Review and evaluation of recent developments in melic inlet dynamic flow distortion prediction and computer program documentation and user's manual estimating maximum instantaneous inlet flow distortion from steady-state total pressure measurements with full, limited, or no dynamic data

A review of the Melick method of inlet flow dynamic distortion prediction by statistical means is provided. These developments include the general Melick approach with full dynamic measurements, a limited dynamic measurement approach, and a turbulence modelling approach which requires no dynamic rms pressure fluctuation measurements. These modifications are evaluated by comparing predicted and measured peak instantaneous distortion levels from provisional inlet data sets. A nonlinear mean-line following vortex model is proposed and evaluated as a potential criterion for improving the peak instantaneous distortion map generated from the conventional linear vortex of the Melick method. The model is simplified to a series of linear vortex segments which lay along the mean line. Maps generated with this new approach are compared with conventionally generated maps, as well as measured peak instantaneous maps. Inlet data sets include subsonic, transonic, and supersonic inlets under various flight conditions.

Schweikhard, W. G.↗
NASA NTRS1989

Reflector surface distortion analysis techniques (thermal distortion analysis of antennas in space)

A group of large computer programs are used to predict the farfield antenna pattern of reflector antennas in the thermal environment of space. Thermal Radiation Analysis Systems (TRASYS) is a thermal radiation analyzer that interfaces with Systems Improved Numerical Differencing Analyzer (SINDA), a finite difference thermal analysis program. The programs linked together for this analysis can now be used to predict antenna performance in the constantly changing space environment. They can be used for very complex spacecraft and antenna geometries. Performance degradation caused by methods of antenna reflector construction and materials selection are also taken into consideration. However, the principal advantage of using this program linkage is to account for distortions caused by the thermal environment of space and the hygroscopic effects of the dry-out of graphite/epoxy materials after the antenna is placed into orbit. The results of this type of analysis could ultimately be used to predict antenna reflector shape versus orbital position. A phased array antenna distortion compensation system could then use this data to make RF phase front corrections. That is, the phase front could be adjusted to account for the distortions in the antenna feed and reflector geometry for a particular orbital position.

Sharp, R.↗
DOE OSTI2015

Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide

Vanadium sulfide VS4 in the patronite mineral structure is a linear chain compound comprising vanadium atoms coordinated by disulfide anions [S2]2–. 51V NMR shows that the material, despite having V formally in the d1 configuration, is diamagnetic, suggesting potential dimerization through metal–metal bonding associated with a Peierls distortion of the linear chains. This is supported by density functional calculations, and is also consistent with the observed alternation in V–V distances of 2.8 and 3.2 Å along the chains. Partial lithiation results in reduction of the disulfide ions to sulfide S2–, via an internal redox process whereby an electron from V4+ is transferred to [S2]2– resulting in oxidation of V4+ to V5+ and reduction of the [S2]2– to S2– to form Li3VS4 containing tetrahedral [VS4]3– anions. On further lithiation this is followed by reduction of the V5+ in Li3VS4 to form Li3+xVS4 (x = 0.5–1), a mixed valent V4+/V5+ compound. Eventually reduction to Li2S plus elemental V occurs. Despite the complex redox processes involving both the cation and the anion occurring in this material, the system is found to be partially reversible between 0 and 3 V. The unusual redox processes in this system are elucidated using a suite of short-range characterization tools including 51V nuclear magnetic resonance spectroscopy (NMR), S K-edge X-ray absorption near edge spectroscopy (XANES), and pair distribution function (PDF) analysis of X-ray data.

Britto, Sylvia↗
DOE OSTI2022

Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI 2 Materials

Alkali pnictogen dichalcogenides–I–V–VI 2 or APnCh 2 –have been identified as promising semiconducting materials for energy conversion devices. However, the controlled nanoscale synthesis and our understanding of the effects of cation ordering and stereochemically active lone pairs on the structures of these ternary compounds remain underdeveloped. Here, we use solution-phase chemistry to synthesize a family of APnCh 2 materials, including LiSbSe 2 , NaSbS 2 , NaSbSe 2 , NaBiS 2 , and NaBiSe 2 . Our approach utilizes alkali metal hydrides (AH) or carboxylates, A(O 2 CR), PnPh 3 , and elemental chalcogens as synthetic precursors and oleylamine or 1-octadecene as solvents. Synthetic manipulation via fine-tuning of reaction temperature enables control over the degree of ordering caused by the Sb 5s 2 lone pair-induced distortions in NaSbS 2 . Pair distribution function analysis demonstrates that the structure of the Sb-containing phases deviates much more from a disordered rock salt structure than that of the Bi-containing phases. This local distortion, induced by the Sb lone pair, leads to a previously unreported noncentrosymmetric NaSbS 2 crystal structure, which is additionally supported by second-harmonic generation measurements. Infrared and multinuclear solid-state NMR spectroscopies show that oleylamine or chelating carboxylates and, in some cases, unreacted precursors (LiH and PnPh 3 ) remain bound to the nanocrystalline surfaces. Further, a deeper understanding of the local atomic environment, long-range ordering, surface chemistry, and optoelectronic properties of these materials may speed up their fundamental study and application.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Local Lattice Distortions in Mn[N(CN) 2 ] 2 under Pressure

We combined synchrotron-based infrared spectroscopy, Raman scattering, and diamond anvil cell techniques with complementary lattice dynamics calculations to reveal local lattice distortions in Mn[N(CN)2]2 under compression. Strikingly, we find a series of transitions involving octahedral counter-rotations, changes in the local Mn environment, and deformations of the superexchange pathway. In addition to reinforcing trends in the magnetic exchange anisotropy, these pressure-induced local lattice distortions may provide an avenue for the development of new functionalities.

Brinzari, Tatiana V.↗
DOE OSTI2016

Enhancing Quantum Yield via Local Symmetry Distortion in Lanthanide-Based Upconverting Nanoparticles

Lanthanide-based upconverting nanoparticles exhibit significant promise for solar energy generation, biological imaging, and security technologies but have not seen widespread adoption due to the prohibitively low efficiencies of current materials. Weak transition dipole moments between 4f orbitals hinder both photon absorption and emission. Here, we introduce a novel way to increase the radiative transition rates in Yb,Er-based upconverting nanoparticles based on local symmetry distortion. Beginning from a host matrix of the well-studied hexagonal (β)-phase NaYF 4 , we incrementally remove Y 3+ ions and cosubstitute for them a 1:1 mixture of Gd 3+ and Lu 3+ . These two ions act to expand and contract the lattice, respectively, inducing local-level distortion while maintaining the average host structure. We synthesize a range of β-NaY 0.8-2 x Gd x Lu x F 4 :Yb 0.18 Er 0.02 nanoparticles and experimentally confirm that particle size, phase, global structure, and Yb 3+ and Er 3+ concentrations remain constant as x is varied. Upconversion quantum yield is probed as the degree of cosubstitution is varied from x = 0 to x = 0.24. We achieve a maximum quantum yield value of 0.074% under 63 W/cm 2 of excitation power density, representing a 1.6× enhancement over the unmodified particles and the highest measured value for near-infrared-to-visible upconversion in sub-25 nm unshelled nanoparticles. We also investigate upconversion emission at the single-particle level and report record improvements in emission intensity for sub-50 nm particles. Radiative rate enhancements are confirmed by measuring excited-state lifetimes. The approach described herein can be used in combination with more established methods of efficiency improvement, such as adding passivating shells or coupling to plasmonic nanoattenas, to further boost the upconversion quantum yield.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Vibronic interaction in CO3- photo-detachment: Jahn-Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries

Recently, the negative ion photoelectron spectrum of CO?? 3 was reported and the second lowest energy band is assigned to the close-lying 3E00 and 3E0 states that undergo Jahn-Teller distortions (Chem. Sci. 2016, 7, 1142). This assignment is based on the Born-Oppenheimer approximation and the assumption of a static Jahn-Teller eect that distorts the CO3 structure from D3h to C2v symmetry. In this work, we employ a 4 states 6 modes vibronic coupling model to investigate the triplet band and uncover the dynamic and non-adiabatic nature of the Jahn-Teller and pseudo- Jahn-Teller interactions in the triplet states. The apparent four peaks progression in the band is studied in depth, and is found to consist of more than four transitions. By comparing the simulated spectra using the full model and the reduced-dimension 2 states 2 modes models, we characterize those transitions. The origin of the complexities of the spectrum is traced to the C-O nonbonding character of the orbitals that lose electron in the photo-detachment process. Methodology-wise, we derive and present the formalisms for arbitrary order expansions of all bimodal trigonal Jahn-Teller and pseudo-Jahn-Teller Hamiltonians in vibrational coordinates.

Seidu, Issaka↗
DOE OSTI2015

Rapid distortion analysis of high speed homogeneous turbulence subject to periodic shear

The effect of unsteady shear forcing on small perturbation growth in compressible flow is investigated. In particular, flow-thermodynamic field interaction and the resulting effect on the phase-lag between applied shear and Reynolds stress are examined. Simplified linear analysis of the perturbation pressure equation reveals crucial differences between steady and unsteady shear effects. The analytical findings are validated with numerical simulations of inviscid rapid distortion theory (RDT) equations. In contrast to steadily sheared compressible flows, perturbations in the unsteady (periodic) forcing case do not experience an asymptotic growth phase. Further, the resonance growth phenomenon found in incompressible unsteady shear turbulence is absent in the compressible case. Overall, the stabilizing influence of both unsteadiness and compressibility is compounded leading to suppression of all small perturbations. As a result, the underlying mechanisms are explained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Magnetized Reverse Shock: Density-fluctuation-induced Field Distortion, Polarization Degree Reduction, and Application to GRBs

The early optical afterglow emission of several gamma-ray bursts (GRBs) shows a high linear polarization degree (PD) of tens of percent, suggesting an ordered magnetic field in the emission region. The light curves are consistent with being of a reverse shock (RS) origin. However, the magnetization parameter, σ , of the outflow is unknown. If σ is too small, an ordered field in the RS may be quickly randomized due to turbulence driven by various perturbations so that the PD may not be as high as observed. Here we use the “Athena++” relativistic MHD code to simulate a relativistic jet with an ordered magnetic field propagating into a clumpy ambient medium, with a focus on how density fluctuations may distort the ordered magnetic field and reduce PD in the RS emission for different σ values. For a given density fluctuation, we discover a clear power-law relationship between the relative PD reduction and the σ value of the outflow. Such a relation may be applied to estimate σ of the GRB outflows using the polarization data of early afterglows.

79 ASTRONOMY AND ASTROPHYSICS↗