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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

We investigated the structure-dependent vibrational properties of different Mg(BH 4 ) 2 polymorphs (α, β, γ, and δ phases) with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH 4 - anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20–80 meV) are associated with the BH4 - librational modes. The features in the intermediate energy region (80–120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120–200 meV) correspond to the BH 4 - symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. We can explain these differences using the spatial distribution of BH 4 - anions within various structures. An example of the possible identification of products after the hydrogenation of MgB 2 , using NVS measurements, is presented. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Improved stability and efficiency of perovskite solar cells with submicron flexible barrier films deposited in air

Here in this paper, we report on submicron organosilicate barrier films produced rapidly in air by a scalable spray plasma process that improves both the stability and efficiency of perovskite solar cells. The plasma is at sufficiently low temperature to prevent damage to the underlying layers. Oxidizing species and heat from the plasma improve device performance by enhancing both interfacial contact and the conductivity of the hole transporting layer. The thickness of the barrier films is tunable and transparent over the entire visible spectrum. The morphology and density of the barrier are shown to improve with the addition of a fluorine-based precursor. Devices with submicron coatings exhibited significant improvements in stability, maintaining 92% of their initial power conversion efficiencies after more than 3000 h in dry heat (85 °C, 25% RH) while also being resistant to degradation under simulated operational conditions of continuous exposure to light, heat, and moisture. X-ray diffraction measurements performed while heating showed the barrier film dramatically slows the formation of PbI 2 . The barrier films also are compatible with flexible devices, exhibiting no signs of cracking or delamination after 10000 bending cycles on a 127 μm substrate with a bending radius of 1 cm.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Conforming nanoparticle sheets to surfaces with Gaussian curvature

Nanoparticle monolayer sheets are ultrathin inorganic–organic hybrid materials that combine highly controllable optical and electrical properties with mechanical flexibility and remarkable strength. Like other thin sheets, their low bending rigidity allows them to easily roll into or conform to cylindrical geometries. Nanoparticle monolayers not only can bend, but also cope with strain through local particle rearrangement and plastic deformation. This means that, unlike thin sheets such as paper or graphene, nanoparticle sheets can much more easily conform to surfaces with complex topography characterized by non-zero Gaussian curvature, like spherical caps or saddles. Here, we investigate the limits of nanoparticle monolayers’ ability to conform to substrates with Gaussian curvature by stamping nanoparticle sheets onto lattices of larger polystyrene spheres. Tuning the local Gaussian curvature by increasing the size of the substrate spheres, we find that the stamped sheet morphology evolves through three characteristic stages: from full substrate coverage, where the sheet extends over the interstices in the lattice, to coverage in the form of caps that conform tightly to the top portion of each sphere and fracture at larger polar angles, to caps that exhibit radial folds. Through analysis of the nanoparticle positions, obtained from scanning electron micrographs, we extract the local strain tensor and track the onset of strain-induced dislocations in the particle arrangement. By considering the interplay of energies for elastic and plastic deformations and adhesion, we construct arguments that capture the observed changes in sheet morphology as Gaussian curvature is tuned over two orders of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Plastic recovery and self-healing in longitudinally twinned SiGe nanowires

This paper reports on plastic recovery and self-healing behavior in longitudinally-twinned and [112] orientated SiGe nanowire (NW) beams when they are subjected to large bending strains. The NW alloys are comprised of lamellar nanotwin platelet(s) sandwiched between two semi-cylindrical twins. The loading curves, which are acquired from atomic force microscope (AFM) based three-point bending tests, reveal the onset of plastic deformation at a characteristic stress threshold, followed by further straining of the NWs. This ductility is attributed to dislocation activity within the semi-cylindrical crystal portions of the NW, which are hypothesized to undergo a combination of elastic and plastic straining. On the other hand, the lamellar nanoplatelets undergo purely elastic stretching. During the unloading process, the release of internal elastic stresses enables dislocation backflow and escape at the surface. As a result, the dislocations are predominantly annihilated and the NW samples evidenced self-healing via plastic recovery even at ultra-large strains, which are estimated using finite-element models at 16.3% in one of the tested devices. Finite element analysis also establishes the independence of the observed nanomechanical behavior on the relative orientation of the load with respect to the nanoplatelet. This first observation of reversible plasticity in the SiGe material system, which is aided by a concurrent evolution of segmented elastic and plastic deformation within its grains during the loading process, presents an important new pathway for mechanical stabilization of technologically important group-IV semiconductor nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning-assisted ultrafast flash sintering of high-performance and flexible silver–selenide thermoelectric devices

Flexible thermoelectric generators (TEGs) have shown immense potential for serving as a power source for wearable electronics and the Internet of Things. A key challenge preventing large-scale application of TEGs lies in the lack of a high-throughput processing method, which can sinter thermoelectric (TE) materials rapidly while maintaining their high thermoelectric properties. Herein, we integrate high-throughput experimentation and Bayesian optimization (BO) to accelerate the discovery of the optimum sintering conditions of silver–selenide TE films using an ultrafast intense pulsed light (flash) sintering technique. Due to the nature of the high-dimensional optimization problem of flash sintering processes, a Gaussian process regression (GPR) machine learning model is established to rapidly recommend the optimum flash sintering variables based on Bayesian expected improvement. For the first time, an ultrahigh-power factor flexible TE film (a power factor of 2205 μW m -1 K -2 with a zT of 1.1 at 300 K) is demonstrated with a sintering time less than 1.0 second, which is several orders of magnitude shorter than that of conventional thermal sintering techniques. Further, the films also show excellent flexibility with 92% retention of the power factor (PF) after 10 3 bending cycles with a 5 mm bending radius. In addition, a wearable thermoelectric generator based on the flash-sintered films generates a very competitive power density of 0.5 mW cm -2 at a temperature difference of 10 K. This work not only shows the tremendous potential of high-performance and flexible silver–selenide TEGs but also demonstrates a machine learning-assisted flash sintering strategy that could be used for ultrafast, high-throughput and scalable processing of functional materials for a broad range of energy and electronic applications.

25 ENERGY STORAGE↗
DOE OSTI2023

Range and strength of mechanical interactions of force dipoles in elastic fiber networks

Mechanical forces generated by myosin II molecular motors drive diverse cellular processes, most notably shape change, division and locomotion. These forces may be transmitted over long range through the cytoskeletal medium – a disordered, viscoelastic network of biopolymers. The resulting cell size scale force chains can in principle mediate mechanical interactions between distant actomyosin units, leading to self-organized structural order in the cell cytoskeleton. Inspired by such force transmission through elastic structures in the cytoskeleton, we consider a percolated fiber lattice network, where fibers are represented as linear elastic elements that can both bend and stretch, and the contractile activity of myosin motors is represented by force dipoles. Then, by using a variety of metrics, we show how two such contractile force dipoles interact with each other through their mutual mechanical deformations of the elastic fiber network. As a prelude to two-dipole interactions, we quantify how forces propagate through the network from a single anisotropic force dipole by analyzing clusters of nodes connected by highly strained bonds, as well as through the decay rate of strain energy with distance from a force dipole. We show that predominant fiber bending screens out force propagation, resulting in reduced and strongly network configuration-dependent dipole interactions. On the other hand, stretching-dominated networks support longer-ranged inter-dipole interactions that recapitulate the predictions of linear elasticity theory. By characterizing the differences between tensile and compressive force propagation in the fiber network, we show how inter-dipole interaction depends on the dipoles’ mutual separation and orientation. The resulting elastic interaction energy may mediate a force between multiple distant dipoles, leading to their self-organization into ordered configurations. In conclusion, this provides a potential pathway for active mechanical force-driven structural order in elastic biopolymer networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Cooperative effect of local active stresses on the macroscopic contractility of elastic fiber networks

The collective action of actively contractile units embedded in elastic biopolymer networks plays a crucial role in regulating the network's macroscopic mechanical response. Here, in this study, we investigate how the macroscopic boundary stress in model elastic fiber networks depends on the number and nature of embedded contractile units, each exerting an isotropic force dipole, as well as on the bending stiffness of fibers. We find that the macroscopic stress increases nonlinearly with the number of dipoles due to mutual stiffening of initially soft, bending-dominated networks. Using effective medium theory, we relate this enhanced contractility to an increase in the effective average network coordination number due to constraints imposed by the force dipoles. By comparing three distinct force dipole models that differ in their local structures, we demonstrate that the specific manner in which an active unit constrains the network strongly influences the onset and nature of the stiffening transition. Our results highlight that not only the quantity but also the local geometry of force-generating units critically determines the macroscopic mechanical behavior. This framework provides a physical basis for understanding how biological systems—such as molecular motors in the cytoskeleton, or adherent cells in the extracellular matrix—can modulate network-scale nonlinear elastic properties through local tuning of active force-generating units.

Biological and medical sciences↗
DOE OSTI2013

The effects of the initial stages of native-oxide formation on the surface properties of GaSb (001)

Atomically clean surfaces of n-type GaSb (001) have been prepared by a combination of ex-situ wet-chemical treatment in HCl and in-situ annealing in a flux of H atoms in ultra-high vacuum (UHV). The surfaces are exposed to 'excited' O{sub 2} and studied using primarily x-ray photoelectron spectroscopy. Low O{sub 2} exposures, up to {approx}3 Multiplication-Sign 10{sup 3} Langmuirs (L), result in a partial passivation of electrically active defects as shown by a decrease in upward band bending. Adsorption of O{sub 2} in this exposure range appears to form mainly Ga{sup +1} sites, with little or no indication of Ga{sup +3}, and saturates at an O coverage of {approx}0.2-0.3 monolayers. For exposures of {approx}10{sup 4} L or higher, oxidation occurs through insertion into Ga-Sb bonds as indicated by the onset of Ga{sup +3} as well as of Sb{sup +4} and/or Sb{sup +5} together with the appearance of an O 1s feature. Defects resulting from this process cause a reversal of the band-bending change seen for smaller exposures. Data obtained for the composition of a native oxide formed in situ in UHV are compared with those for a 'practical' surface produced by processing under ambient conditions. These results suggest an optimum procedure for forming a Ga{sub 2}O{sub 3} layer prior to the growth by atomic layer deposition of an Al{sub 2}O{sub 3} layer.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Vibrationally enhanced charge transfer and mode/bond-specific H{sup +} and D{sup +} transfer in the reaction of HOD{sup +} with N{sub 2}O

The reaction of HOD{sup +} with N{sub 2}O was studied over the collision energy (E{sub col}) range from 0.20 eV to 2.88 eV, for HOD{sup +} in its ground state and in each of its fundamental vibrational states: bend (010), OD stretch (100), and OH stretch (001). The dominant reaction at low E{sub col} is H{sup +} and D{sup +} transfer, but charge transfer becomes dominant for E{sub col} > 0.5 eV. Increasing E{sub col} enhances charge transfer only in the threshold region (E{sub col} < 1 eV), but all modes of HOD{sup +} vibrational excitation enhance this channel over the entire energy range, by up to a factor of three. For reaction of ground state HOD{sup +}, the H{sup +} and D{sup +} transfer channels have similar cross sections, enhanced by increasing collision energy for E{sub col} < 0.3 eV, but suppressed by E{sub col} at higher energies. OD stretch excitation enhances D{sup +} transfer by over a factor of 2, but has little effect on H{sup +} transfer, except at low E{sub col} where a modest enhancement is observed. Excitation of the OH stretch enhances H{sup +} transfer by up to a factor of 2.5, but actually suppresses D{sup +} transfer over most of the E{sub col} range. Excitation of the bend mode results in ∼60% enhancement of both H{sup +} and D{sup +} transfer at low E{sub col} but has little effect at higher energies. Recoil velocity distributions at high E{sub col} are strongly backscattered in the center-of-mass frame, indicating direct reaction dominated by large impact parameter collisions. At low E{sub col} the distributions are compatible with mediation by a short-lived collision complex. Ab initio calculations find several complexes that may be important in this context, and RRKM calculations predict lifetimes and decay branching that is consistent with observations. The recoil velocity distributions show that HOD{sup +} vibrational excitation enhances reactivity in all collisions at low E{sub col}, while for high E{sub col} with enhancement comes entirely from the subset of collisions that generate strongly back-scattered product ions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Study of transmission line attenuation in broad band millimeter wave frequency range

Broad band millimeter wave transmission lines are used in fusion plasma diagnostics such as electron cyclotron emission (ECE), electron cyclotron absorption, reflectometry and interferometry systems. In particular, the ECE diagnostic for ITER will require efficient transmission over an ultra wide band, 100 to 1000 GHz. A circular corrugated waveguide transmission line is a prospective candidate to transmit such wide band with low attenuation. To evaluate this system, experiments of transmission line attenuation were performed and compared with theoretical loss calculations. A millimeter wave Michelson interferometer and a liquid nitrogen black body source are used to perform all the experiments. Atmospheric water vapor lines and continuum absorption within this band are reported. Ohmic attenuation in corrugated waveguide is very low; however, there is Bragg scattering and higher order mode conversion that can cause significant attenuation in this transmission line. The attenuation due to miter bends, gaps, joints, and curvature are estimated. The measured attenuation of 15 m length with seven miter bends and eighteen joints is 1 dB at low frequency (300 GHz) and 10 dB at high frequency (900 GHz), respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Propagation speed of rotation signals for field lines undergoing magnetic reconnection

Reconnection is associated with two bending of the magnetic field lines. Considering the usual plane of a 2D reconnection simulation, the first bending is in-plane and produces the needed topological changes by bringing oppositely directed filed lines in proximity. The second is typical of fast reconnection and is out of plane, leading to the formation of the Hall magnetic field. This second rotation has recently been observed to proceed at superAlfvénic speeds and to carry substantial energy fluxes (Shay et al., Phys. Rev. Lett. 107, 065001 (2011)). We revisit these rotations with a new diagnostics based on dispersing a multitude of virtual probes into a kinetic simulation, akin the approach of multi spacecraft missions. The results of the new diagnostics are compared with the theory of characteristics applied to the two fluid model. The comparison of virtual probes and the method of characteristics confirm the findings relative to the out of plane rotation and uncover the existence of two families of characteristics. Both are observed in the simulation. The early stage of reconnection develops on the slower compressional branch and the later faster phase develops on the faster torsional branch. The superAlfvénic signal is only relevant in the second phase.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view

By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

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

Lowest triplet (n,π{sup *}) state of 2-cyclohexen-1-one: Characterization by cavity ringdown spectroscopy and quantum-chemical calculations

The cavity ringdown (CRD) absorption spectrum of 2-cyclohexen-1-one (2CHO) was recorded over the range 401.5–410.5 nm in a room-temperature gas cell. The very weak band system (ε ⩽ 0.1 M{sup −1} cm{sup −1}) in this spectral region is due to the T{sub 1}(n, π*) ← S{sub 0} electronic transition. The 0{sub 0}{sup 0} origin band was assigned to the feature observed at 24 558.8 ± 0.3 cm{sup −1}. We have assigned 46 vibronic transitions in a region extending from −200 to +350 cm{sup −1} relative to the origin band. For the majority of these transitions, we have made corresponding assignments in the spectrum of the deuterated derivative 2CHO-2,6,6-d{sub 3}. From the assignments, we determined fundamental frequencies for several vibrational modes in the T{sub 1}(n, π{sup *}) excited state of 2CHO, including the lowest ring-twisting (99.6 cm{sup −1}) and ring-bending (262.2 cm{sup −1}) modes. These values compare to fundamentals of 122.2 cm{sup −1} and 251.9 cm{sup −1}, respectively, determined previously for the isoconfigurational S{sub 1}(n, π{sup *}) excited state of 2CHO and 99 cm{sup −1} and 248 cm{sup −1}, respectively, for the S{sub 0} ground state. With the aid of quantum-mechanical calculations, we have also ascertained descriptions for these two modes, thereby resolving ambiguities appearing in the previous literature. The ring-twisting mode (ν{sub 39}) contains a significant contribution from O=C–C=C torsion, whereas the ring-bending mode (ν{sub 38} in the ground state) involves mainly the motion of C-5 with respect to the plane containing the other heavy atoms. The CRD spectroscopic data for the T{sub 1}(n, π{sup *}) state have allowed us to benchmark several computational methods for treating excited states, including time-dependent density functional theory and an equation-of-motion coupled cluster method. In turn, the computational results provide an explanation for observed differences in the T{sub 1}(n, π{sup *}) vs. S{sub 1}(n, π{sup *}) ring frequencies.

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

Persistent photoconductivity in AlGaN/GaN heterojunction channels caused by the ionization of deep levels in the AlGaN barrier layer

Time-dependent responses of drain current (I{sub d}) in an AlGaN/GaN HEMT under UV (3.3 eV) and red (2.0 eV) light illumination have been studied at 300 K and 250 K. UV illumination enhances I{sub d} by about 10 %, indicating that the density of two-dimensional electrons is raised by about 10{sup 12} cm{sup −2}. When UV light is turned off at 300 K, a part of increased I{sub d} decays quickly but the other part of increment is persistent, showing a slow decay. At 250 K, the majority of increment remains persistent. It is found that such a persistent increase of I{sub d} at 250 K can be partially erased by the illumination of red light. These photo-responses are explained by a simple band-bending model in which deep levels in the AlGaN barrier get positively charged by the UV light, resulting in a parabolic band bending in the AlGaN layer, while some potion of those deep levels are neutralized by the red light.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Analysis of local warm forming of high strength steel using near infrared ray energy

The automotive industry has been pressed to satisfy more rigorous fuel efficiency requirements to promote energy conservation, safety features and cost containment. To satisfy this need, high strength steel has been developed and used for many different vehicle parts. The use of high strength steels, however, requires careful analysis and creativity in order to accommodate its relatively high springback behavior. An innovative method, called local warm forming with near infrared ray, has been developed to help promote the use of high strength steels in sheet metal forming. For this method, local regions of the work piece are heated using infrared ray energy, thereby promoting the reduction of springback behavior. In this research, a V-bend test is conducted with DP980. After springback, the bend angles for specimens without local heating are compared to those with local heating. Numerical analysis has been performed using the commercial program, DEFORM-2D. This analysis is carried out with the purpose of understanding how changes to the local stress distribution will affect the springback during the unloading process. The results between experimental and computational approaches are evaluated to assure the accuracy of the simulation. Subsequent numerical simulation studies are performed to explore best practices with respect to thermal boundary conditions, timing, and applicability to the production environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Numerical and experimental evaluation of laser forming process for the shape correction in ultra high strength steels

In this paper, laser forming characteristics in ultra high strength steel with ultimate strength of 1200MPa are investigated numerically and experimentally. FE simulation is conducted to identify the response related to deformation and characterize the effect of laser power, beam diameter and scanning speed with respect to the bending angle for a square sheet part. The thermo-mechanical behaviors during the straight-line heating process are presented in terms of temperature, stress and strain. An experimental setup including a fiber laser with maximum mean power of 3.0 KW is used in the experiments. From the results in this work, it would be easily adjustment the laser power and the scanning speed by controlling the line energy for a bending operation of CP1180 steel sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. I. Methodology and implementation

The bending and torsional degrees of freedom in S{sub 1} acetylene, C{sub 2}H{sub 2}, are subject to strong vibrational resonances and rovibrational interactions, which create complex vibrational polyad structures even at low energy. As the internal energy approaches that of the barrier to cis-trans isomerization, these energy level patterns undergo further large-scale reorganization that cannot be satisfactorily treated by traditional models tied to local minima of the potential energy surface for nuclear motion. Experimental spectra in the region near the cis-trans transition state have revealed these complicated new patterns. In order to understand near-barrier spectroscopic observations and to predict the detailed effects of cis-trans isomerization on the rovibrational energy level structure, we have performed reduced dimension rovibrational variational calculations of the S{sub 1} state. In this paper, we present the methodological details, several of which require special care. Our calculation uses a high accuracy ab initio potential surface and a fully symmetrized extended complete nuclear permutation inversion group theoretical treatment of a multivalued internal coordinate system that is appropriate for large amplitude bending and torsional motions. We also discuss the details of the rovibrational basis functions and their symmetrization, as well as the use of a constrained reduced dimension rovibrational kinetic energy operator.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Giant magnetoelectric effect at low frequencies in polymer-based thin film composites

A polymer-based magnetoelectric 2-2 composite was fabricated in a thin film approach by direct spin coating of polyvinylidenefluoride-co-trifluoroethylene onto a Metglas substrate without the usage of an adhesive for the mechanical coupling between the piezoelectric and magnetostrictive materials. For a prototype single-sided clamped cantilever, a magnetoelectric coefficient as high as 850 V cm{sup −1} Oe{sup −1} is observed at its fundamental bending mode resonance frequency at 27.8 Hz and a detection limit of 10 pTHz{sup −1/2} at its second bending mode resonance frequency at 169.5 Hz.

36 MATERIALS SCIENCE↗