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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity

Abstract Understanding the lattice dynamics and heat transport physics in the lead-free halide double perovskites remains an outstanding challenge due to their lattice dynamical instability and strong anharmonicity. In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs 2 AgBiBr 6 from first principles. We combine self-consistent phonon calculations with bubble diagram correction and a unified theory of lattice thermal transport that considers both the particle-like phonon propagation and wave-like tunnelling of phonons. An ultra-low thermal conductivity at room temperature (~0.21 Wm −1 K −1 ) is predicted with weak temperature dependence( ~ T −0.34 ), in sharp contrast to the conventional ~T −1 dependence. Particularly, the vibrational properties of Cs 2 AgBiBr 6 are featured by strong anharmonicity and wave-like tunnelling of phonons. Anharmonic phonon renormalization from both the cubic and quartic anharmonicities are found essential in precisely predicting the phase transition temperature in Cs 2 AgBiBr 6 while the negative phonon energy shifts induced by cubic anharmonicity has a significant influence on particle-like phonon propagation. Further, the contribution of the wave-like tunnelling to the total thermal conductivity surpasses that of the particle-like propagation above around 310 K, indicating the breakdown of the phonon gas picture conventionally used in the Peierls-Boltzmann Transport Equation. Importantly, further including four-phonon scatterings is required in achieving the dominance of wave-like tunnelling, as compared to the dominant particle-like propagation channel when considering only three-phonon scatterings. Our work highlights the importance of lattice anharmonicity and wave-like tunnelling of phonons in the thermal transport in lead-free halide double perovskites.

Chemistry↗
DOE OSTI2017

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K 2 Mg (H 2 P 2 O 7 ) 2 ·2H 2 O

The electronic structure and interatomic bonding of pyrophosphate crystal K 2 Mg (H 2 P 2 O 7 ) 2 ·2H 2 O are investigated for the first time showing complex interplay of different types of bindings. The existing structure from single-crystal X-ray diffraction is not sufficiently refined, resulting in unrealistic short O—H bonds which is rectified by high-precision density functional theory (DFT) calculation. K 2 Mg (H 2 P 2 O 7 ) 2 ·2H 2 O has a direct gap of 5.22 eV and a small electron effective mass of 0.14 m e . Detailed bond analysis between every pair of atoms reveals the complexity of various covalent, ionic, hydrogen bonding and bridging bonding and their sensitive dependence on structural differences. The K--O bonds are much weaker than Mg--O bonds and contributions from the hydrogen bonds are non-negligible. Quantitative analysis of internal cohesion in terms of total bond order density and partial bond order density divulges the relative importance of different types of bonding. The calculated optical absorptions show multiple peaks and a sharp Plasmon peak at 23 eV and a refractive index of 1.44. The elastic and mechanical properties show features unique to this low-symmetry crystal. Phonon calculation gives vibrational frequencies in agreement with reported Raman spectrum. These results introduce new insights indicating that acidic pyrophosphates could have a variety of unrealized applications in advanced technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

The ultraviolet aurora - The spectrum between 2100 A and 2300 A

Rocket-borne spectroscopic observations of the ultraviolet aurora between 2100 A and 2300 A reveal bands from the N2 Lyman-Birge-Hopfield and Vegard-Kaplan systems. A strong feature at 2144 A is identified as the quintet doublet of N II. This emission feature is shown from altitude profiles to have little if any quenching.

Sharp, W. E.↗
NASA NTRS2006

SiC Composite Turbine Vanes

Turbine inlet guide vanes have been fabricated from composites of silicon carbide fibers in silicon carbide matrices. A unique design for a cloth made from SiC fibers makes it possible to realize the geometric features necessary to form these vanes in the same airfoil shapes as those of prior metal vanes. The fiber component of each of these vanes was made from SiC-fiber cloth coated with boron nitride. The matrix was formed by chemical-vapor infiltration with SiC, then slurry-casting of SiC, followed by melt infiltration with silicon. These SiC/SiC vanes were found to be capable of withstanding temperatures 400 F (222 C) greater than those that can be withstood by nickel-base-superalloy turbine airfoils now in common use in gas turbine engines. The higher temperature capability of SiC/SiC parts is expected to make it possible to use them with significantly less cooling than is used for metallic parts, thereby enabling engines to operate more efficiently while emitting smaller amounts of NOx and CO. The SiC/SiC composite vanes were fabricated in two different configurations. Each vane of one of the configurations has two internal cavities formed by a web between the suction and the pressure sides of the vane. Each vane of the other configuration has no web (see Figure 1). It is difficult to fabricate components having small radii, like those of the trailing edges of these vanes, by use of stiff stoichiometric SiC fibers currently preferred for SiC/SiC composites. To satisfy the severe geometric and structural requirements for these vanes, the aforementioned unique cloth design, denoted by the term Y-cloth, was conceived (see Figure 2). In the regions away from the trailing edge, the Y-cloth features a fiber architecture that had been well characterized and successfully demonstrated in combustor liners. To form a sharp trailing edge (having a radius of 0.3 mm), the cloth was split into two planes during the weaving process. The fiber tows forming the trailing-edge section were interlocked, thereby enhancing through-thickness strength of the resulting composite material. For vanes of the webless configuration, each made from a layup of six plies of Ycloth, the length of each Y-cloth layer was cut so that the two strips corresponding to the aforementioned two planes would wrap around the perimeter of a graphite vane preform tool with a 10-mm overlap. The overlap was used to join the two strips in a fringe splice. To make the external sixth ply, a standard woven cloth was cut to the required final length and a fringe splice joined the two ends of the cloth at the trailing edge. The cloth was then prepregged. The entire assembly was then placed into an aluminum compaction tool designed to form the outer net shape of the vane. After the prepreg material was allowed to dry, the preform was removed from the aluminum tooling and placed into an external graphite tool before being shipped to a vendor for matrix infiltration. To make the SiC fiber preform for a vane having an internal web, a slightly different initial approach was followed. Each of two sections forming the internal cavities (and ultimately the web) was created by first slipping two concentric layers of a two-dimensional, 2-by-2, 45 - braided tube around a net-shape graphite mandrel. The tubes on both mandrels were prepregged and allowed to dry. The resulting two subassemblies were put together, then four additional plies were wrapped around them in the same fashion as that described above for the six plies of the vaneless configuration. The consolidation of the SiC fiber preforms into SiC/SiC composite parts was performed by commercial vendors using their standard processes. The capability of two of the webless SiC/SiC turbine vanes was demonstrated in tests in a turbine environment. The tests included 50 hours of steady-state operation and 102 two-minute thermal cycles. A surface temperature of 1,320 C was reached during the tests.

Calomino, Anthony M.↗
DOE OSTI2016

Determining a hopping polaron's bandwidth from its Seebeck coefficient: Measuring the disorder energy of a non-crystalline semiconductor

Charge carriers that execute multi-phonon hopping generally interact strongly enough with phonons to form polarons. A polaron's sluggish motion is linked to slowly shifting atomic displacements that severely reduce the intrinsic width of its transport band. Here a means to estimate hopping polarons' bandwidths from Seebeck-coefficient measurements is described. The magnitudes of semiconductors' Seebeck coefficients are usually quite large (>k/|q| = 86 μV/K) near room temperature. However, in accord with the third law of thermodynamics, Seebeck coefficients must vanish at absolute zero. Here, the transition of the Seebeck coefficient of hopping polarons to its low-temperature regime is investigated. The temperature and sharpness of this transition depend on the concentration of carriers and on the width of their transport band. This feature provides a means of estimating the width of a polaron's transport band. Since the intrinsic broadening of polaron bands is very small, less than the characteristic phonon energy, the net widths of polaron transport bands in disordered semiconductors approach the energetic disorder experienced by their hopping carriers, their disorder energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The effects of a fast-turning trajectory in multiple-field inflation

The latest results from Planck impose strong constraints on features in the spectrum of the curvature perturbations from inflation. We analyse the possibility of particle production induced by sharp turns of the trajectory in field space in inflation models with multiple fields. Although the evolution of the background fields can be altered by particle production, we find rather modest changes in the power spectrum even for the most extreme case in which the entire kinetic energy of the scalar fields is converted into particles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Tip-based proximity ferroelectric switching and piezoelectric response in wurtzite multilayers

Proximity ferroelectricity is a paradigm for inducing ferroelectricity when a nonferroelectric polar material (such as Al⁢ N), which is unswitchable with an external field below the dielectric breakdown field, becomes a practically switchable ferroelectric in direct contact with a thin switchable ferroelectric layer (such as Al 1−𝑥 ⁢Sc 𝑥 ⁢N). Here, we develop a Landau-Ginzburg-Devonshire approach to study the proximity effect of local piezoelectric response and polarization reversal in wurtzite ferroelectric multilayers under a sharp electrically biased tip. Using finite-element modeling, we analyze the probe-induced nucleation of nanodomains, the features of local polarization hysteresis loops and coercive fields in the Al 1−𝑥 ⁢Sc 𝑥 ⁢N/Al⁢ N bilayers and three-layers. Similar to the wurtzite multilayers sandwiched between two parallel electrodes, the regimes of “proximity switching” (when all layers collectively switch) and the regime of “proximity suppression” (when they collectively do not switch) are the only two possible regimes in the probe-electrode geometry. However, the parameters and asymmetry of the local piezoresponse and polarization hysteresis loops depend significantly on the sequence of the layers with respect to the probe. The physical mechanism of proximity ferroelectricity in the local probe geometry is a depolarizing electric field determined by the polarization of the layers and their relative thickness. The field, whose direction is opposite to the polarization vector in the layer(s) with the larger spontaneous polarization (such as Al⁢ N), renormalizes the double-well ferroelectric potential to lower the steepness of the switching barrier in the “otherwise unswitchable” polar layers. Tip-based control of domains in otherwise nonferroelectric layers using proximity ferroelectricity can provide nanoscale control of domain reversal in memory, actuation, sensing, and optical applications. The ability of the tip-induced proximity switching to differentially switch multilayers, based on the order of the layers, provides a powerful tool for selective domain engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Convective Transition Statistics over Tropical Oceans for Climate Model Diagnostics: Observational Baseline

Convective transition statistics, which describe the relation between column-integrated water vapor (CWV) and precipitation, are compiled over tropical oceans using satellite and ARM site measurements to quantify the temperature and resolution dependence of the precipitation–CWV relation at fast time scales relevant to convection. At these time scales, and for precipitation especially, uncertainties associated with observational systems must be addressed by examining features with a variety of instrumentation and identifying robust behaviors versus instrument sensitivity at high rain rates. Here the sharp pickup in precipitation as CWV exceeds a certain critical threshold is found to be insensitive to spatial resolution, with convective onset occurring at higher CWV but at lower column relative humidity as bulk tropospheric temperature increases. Mean tropospheric temperature profiles conditioned on precipitation show vertically coherent structure across a wide range of temperature, reaffirming the use of a bulk temperature measure in defining the convective transition statistics. The joint probability distribution of CWV and precipitation develops a peak probability at low precipitation for CWV above critical, with rapidly decreasing probability of high precipitation below and near critical, and exhibits systematic changes under spatial averaging. The precipitation pickup with CWV is reasonably insensitive to time averaging up to several hours but is smoothed at daily time scales. This work demonstrates that CWV relative to critical serves as an effective predictor of precipitation with only minor geographic variations in the tropics, quantifies precipitation-related statistics subject to different spatial–temporal resolution, and provides a baseline for model comparison to apply these statistics as observational constraints on precipitation processes.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1972

The energy balance of wind waves and the remote sensing problem

Measurements of wave growth indicate an energy balance of the wave spectrum governed primarily by input from the atmosphere, nonlinear transfer to shorter and longer waves, and advection. The pronounced spectral peak and sharp low frequency cut-off characteristic of fetch-limited spectra are explained as a self-stabilizing feature of the nonlinear wave-wave interactions. The momentum transferred from the atmosphere to the wind waves accounts for a large part of the wind drag. These findings are relevant for remote microwave sensing of the sea surface by backscatter and passive radiometry methods.

Hasselmann, K.↗
NASA NTRS1977

Compact far ultraviolet emission source with rich spectral emission 1150-3100 A

The article describes a compact hollow Pt cathode emission source for the far UV, developed for use as a high-resolution wavelength standard in laboratory work or on spacecraft (specifically, the NASA International UV Explorer - IUE). The source is small, rugged, lightweight, spectrally rich, bright in the 1150-3200 A region, features long service life, low operating voltage, and lower power drain, and stably emits a large number of very sharp lines with a spectrum lending itself to projection onto the focal plane of a spectrograph. The source has successfully passed exacting environmental tests, and serves as a transfer standard for absolute sensitivity calibration of spectrometric instruments.

Mount, G. H.↗
NASA NTRS1986

Comparison of computations and experimental data for leading edge vortices - Effects of yaw and vortex flaps

Computations are presented using the conical Euler equations for swept delta wings with leading edge vortices. All the wings have sharp leading edges swept at 75 degrees to the freestream. In addition to an idealized flat plate model, geometrical features also included are thickness, centerbody, and two vortex flaps. Freestream Mach numbers of 1.7 to 2.8, angles of attack of 10 and 12 degrees, and angles of yaw of 0 and 8 degrees are considered. The computations are compared with pitot pressure traverses for one case. Other calculations are compared with pitot pressure traverses for one case. Other calculations are compared with surface pressure data and vapor screen pictures recently obtained at NASA Langley Research Center. The comparisons indicate that the dominant features of these flows are adequately modeled by the Euler equations, but viscous models are needed for the surface boundary layer and secondary separations.

Murman, E. M.↗
NASA NTRS1986

Comparison of computations and experimental data for leading edge vortices - Effects of yaw and vortex flaps

Computations are presented using the conical Euler equations for swept delta wings with leading edge vortices. All the wings have sharp leading edges swept at 75 degrees to the freestream. In addition to an idealized flat plate model, geometrical features also included are thickness, centerbody, and two vortex flaps. Freestream Mach numbers of 1.7 to 2.8, angles of attack of 10 and 12 degrees, and angles of yaw of 0 and 8 degrees are considered. The computations are compared with pitot pressure traverses for one case. Other calculations are compared with surface pressure data and vapor screen pictures recently obtained at NASA Langley Research Center. The comparisons indicate that the dominant features of these flows are adequately modeled by the Euler equations, but viscous models are needed for the surface boundary layer and secondary separations.

Murman, E. M.↗
NASA NTRS1991

X-ray luminosity functions of clusters of galaxies

Clusters of galaxies must have a considerable intrinsic spread in their X-ray luminosities at given mass if they are formed bottom-up by direct gravitational instability. The distributions of luminosities at given mass take on the general form of a flat power law with a sharp upper cutoff, consistent with the recently obtained luminosity functions for Abell clusters of given richness classes. The quantitative features depend on the specific hierarchical cosmogony, with models including mass accretion after first collapse providing the best agreement. The same clustering mechanism, after integrating over mass, yields a steep overall luminosity function consistent with existing measurements.

Cavaliere, A.↗
DOE OSTI2020

Tunnel-FET Switching Is Governed by Non-Lorentzian Spectral Line Shape

In tunnel field-effect transistors (tFETs), the preferred mechanism for switching occurs by alignment (on) or misalignment (off) of two energy levels or band edges. Unfortunately, energy levels are never perfectly sharp. When a quantum dot interacts with a wire, its energy is broadened. Its actual spectral shape controls the current/voltage response of such transistor switches, from on (aligned) to off (misaligned). The most common model of spectral line shape is the Lorentzian, which falls off as reciprocal energy offset squared. Unfortunately, this is too slow a turnoff, algebraically, to be useful as a transistor switch. Electronic switches generally demand an on/off ratio of at least a million. Steep exponentially falling spectral tails would be needed for rapid off-state switching. This requires a new electronic feature, not previously recognized: narrowband, heavy-effective mass, quantum wire electrical contacts, to the tunneling quantum states. These are a necessity for spectrally sharp switching.

42 ENGINEERING↗
DOE OSTI2012

COMPOSITION STRUCTURE OF INTERPLANETARY CORONAL MASS EJECTIONS FROM MULTISPACECRAFT OBSERVATIONS, MODELING, AND COMPARISON WITH NUMERICAL SIMULATIONS

We present an analysis of the ionic composition of iron for two interplanetary coronal mass ejections (ICMEs) observed on 2007 May 21-23 by the ACE and STEREO spacecraft in the context of the magnetic structure of the ejecta flux rope, sheath region, and surrounding solar wind flow. This analysis is made possible due to recent advances in multispacecraft data interpolation, reconstruction, and visualization as well as results from recent modeling of ionic charge states in MHD simulations of magnetic breakout and flux cancellation coronal mass ejection (CME) initiation. We use these advances to interpret specific features of the ICME plasma composition resulting from the magnetic topology and evolution of the CME. We find that, in both the data and our MHD simulations, the flux ropes centers are relatively cool, while charge state enhancements surround and trail the flux ropes. The magnetic orientations of the ICMEs are suggestive of magnetic breakout-like reconnection during the eruption process, which could explain the spatial location of the observed iron enhancements just outside the traditional flux rope magnetic signatures and between the two ICMEs. Detailed comparisons between the simulations and data were more complicated, but a sharp increase in high iron charge states in the ACE and STEREO-A data during the second flux rope corresponds well to similar features in the flux cancellation results. We discuss the prospects of this integrated in situ data analysis and modeling approach to advancing our understanding of the unified CME-to-ICME evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Magneto-acoustic study near the quantum critical point of the frustrated quantum antiferromagnet Cs{sub 2}CuCl{sub 4}

Magneto-acoustic investigations of the frustrated triangular-lattice antiferromagnet Cs{sub 2}CuCl{sub 4} were performed for the longitudinal modes c{sub 11} and c{sub 33} in magnetic fields along the a-axis. The temperature dependence of the sound velocity at zero field shows a mild softening at low temperature and displays a small kink-like anomaly at T{sub N}. Isothermal measurements at T < T{sub N} of the sound attenuation α reveal two closely spaced features of different characters on approaching the material's quantum-critical point (QCP) at B{sub s} ≈ 8.5 T for B || a. The peak at slightly lower fields remains sharp down to the lowest temperature and can be attributed to the ordering temperature T{sub N}(B). The second anomaly, which is rounded and which becomes reduced in size upon cooling, is assigned to the material's spin-liquid properties preceding the long-range antiferromagnetic ordering with decreasing temperature. These two features merge upon cooling suggesting a coincidence at the QCP. The elastic constant at lowest temperatures of our experiment at 32 mK can be well described by a Landau free energy model with a very small magnetoelastic coupling constant G/k{sub B} ≈ 2.8 K. The applicability of this classical model indicates the existence of a small gap in the magnetic excitation spectrum which drives the system away from quantum criticality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Mach number effects on conical surface features of swept shock boundary-layer interactions

A joint experimental and computational study is made of the shock-wave turbulent boundary-layer interaction generated by sharp fins, with emphasis on Mach-number effects. The Mach number range is from 2 to 4 and the unit Reynolds number is from 50 to 80 million per meter. Fin angles are varied from 4 to 22 deg. Surface-flow patterns are obtained using a color surface-flow-visualization technique. The results show that the upstream-influence response in the conical far-field region is a function of the freestream Mach number and the shock strength. A new interpretation of the behavior of the upstream influence with changes of the inviscid shock angle is given. Agreement between the experimental and the computed upstream-influence lines becomes poorer for stronger interactions, with the computations underpredicting the upstream-influence line.

Lu, F. K.↗