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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Bragg Coherent Diffractive Imaging of Zinc Oxide Acoustic Phonons at Picosecond Timescales

Mesoscale thermal transport is of fundamental interest and practical importance in materials such as thermoelectrics. Coherent lattice vibrations (acoustic phonons) govern thermal transport in crystalline solids and are affected by the shape, size, and defect density in nanoscale materials. The advent of hard x-ray free electron lasers (XFELs) capable of producing ultrafast x-ray pulses has significantly impacted the understanding of acoustic phonons by enabling their direct study with x-rays. However, previous studies have reported ensemble-averaged results that cannot distinguish the impact of mesoscale heterogeneity on the phonon dynamics. Here we use Bragg coherent diffractive imaging (BCDI) to resolve the 4D evolution of the acoustic phonons in a single zinc oxide rod with a spatial resolution of 50 nm and a temporal resolution of 25 picoseconds. We observe homogeneous (lattice breathing/rotation) and inhomogeneous (shear) acoustic phonon modes, which are compared to finite element simulations. We investigate the possibility of changing phonon dynamics by altering the crystal through acid etching. Lastly, we find that the acid heterogeneously dissolves the crystal volume, which will significantly impact the phonon dynamics. In general, our results represent the first step towards understanding the effect of structural properties at the individual crystal level on phonon dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of hydrogenation on the structure and magnetic properties of an iron oxide cluster

The structure and properties of the Fe8O12Hn clusters (n = 0–18) are computed using the all-electron density functional theory with the generalized gradient approximation for the exchange–correlation potential. The ground state of Fe8O12 is found to be a singlet state having a bi-capped octahedron geometry. Upon hydrogenation, the octahedral framework of Fe is retained in Fe8O12Hn up to n < 7, beyond which point the iron octahedron transforms into a cube. Hydrogen atoms are bound to oxygen atoms up to n = 12, but they bind to the faces of the Fe8 cube when n > 12. The total spin magnetic moment of a Fe8O12Hn cluster is larger than 6 μB for 1 ≤ n ≤ 18, except for n = 8 and 10, where the lowest total energy states are antiferromagnetic singlets. The reason for this deviation from the general behavior in the Fe8O12Hn series is attributed to the collective superexchange phenomenon. Surprisingly, the total spin magnetic moment of a Fe8O12Hn cluster is found to be substantially larger than the total spin magnetic moment of the bare Fe8 cluster when n = 12–18. All of the Fe8O12Hn clusters are stable with respect to an abstraction of a single hydrogen atom but are unstable toward the abstraction of an H2 dimer when n =10 and n = 14–18.

Gutsev, G. L.↗
DOE OSTI2018

Effects of geometry and composition of soft polymer films embedded with nanoparticles on rates for optothermal heat dissipation

Embedding soft matter with nanoparticles (NPs) can provide electromagnetic tunability at sub-micron scales for growing number of uses in healthcare, sustainable energy, and chemical processing. But use of NP-embedded soft material in temperature-sensitive applications has been constrained by difficulty in validating prediction of rates for energy dissipation across thermally insulating to conducting behavior. This work improved embedment of monodisperse NP to stably decrease inter-NP spacings in polydimethylsiloxane (PDMS) to nano-scales. Lumped-parameter and finite element analyses were refined to apportion effects of structure and composition of NP-embedded soft polymer to rates for conductive, convective, and radiative heat dissipation. These advances allowed rational selection of PDMS size and NP composition to optimize measured rates of internal (conductive) and external (convective and radiative) heat dissipation. Stably reducing distance between monodisperse NP to nano-scale intervals increased overall heat dissipation rate by up to 29%. Refined fabrication of NP-embedded polymer enabled tunability of dynamic thermal response, the ratio of internal to external dissipation rate, by a factor of 3.1 to achieve a value of 0.091, the largest reported to date. Heat dissipation rates simulated a priori were consistent with 130 μm resolution thermal images across 2- to 15-fold changes in NP-PDMS geometry and composition. Nusselt number was observed to increase with the fourth root of Rayleigh number across thermally insulative and conductive regimes, further validating the approach. These developments support model-informed design of soft media embedded with nano-scale spaced NP to optimize heat dissipation rates for evolving temperature-sensitive diagnostic and therapeutic modalities as well as emerging uses in flexible bioelectronics, cell and tissue culture, and solar-thermal heating.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Size-dependent chiro-optical properties of CsPbBr 3 nanoparticles

Chiral metal halide perovskites have garnered substantial interest because of their promising properties for application in optoelectronics and spintronics. Understanding the mechanism of chiral imprinting is paramount for optimizing their utility. To elucidate the nature of the underlying chiral imprinting mechanism, we investigated how the circular dichroism (CD) intensity varies with nanoparticle size for quantum confined sizes of colloidal CsPbBr 3 perovskite nanoparticles (NPs) capped by chiral β-methylphenethylammonium bromide ligands. We find that the CD intensity decreases strongly with increasing NP size, which, along with the shape of the CD spectra, points to electronic interactions between ligand and NP as the dominant mechanism of chiral imprinting in smaller NPs. We observe that as the NP size increases and crosses the quantum confinement threshold, the dominant mechanism of chirality transfer switches and is dominated by surfaces effects, e.g., structural distortions. Furthermore, these findings provide a benchmark for quantitative models of chiral imprinting.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Strong Effect of Nonpolar Solvent Molecular Structure on CdSe Nanoplatelet Stacking

We report a drastic difference in stacking behavior of oleic acid-stabilized 4-monolayer (4 ML) CdSe nanoplatelets (NPLs) in toluene and methylcyclohexane (MCH), two nonpolar solvents that differ in the conformational flexibility of their molecules. Using liquid cell transmission electron microscopy (TEM) and small angle scattering (SAXS) techniques, we show that NPLs form microns-long ribbons consisting of 4 ML CdSe NPLs in toluene, the solvent widely used to form stable colloidal solutions of a broad range of quasi-spherical nanoparticles. In contrast, 4 ML CdSe NPLs are well dispersed in MCH. The difference in stacking behavior of NPLs in toluene and MCH suggests that the conformational flexibility of the solvent molecules, such as the ability to adopt multiple chair conformations, modulates nanoplatelet interactions. Molecular dynamics (MD) simulations reveal that solvent molecules subtly alter the structure of the organic ligand shell. These solvent-dependent changes propagate to the inorganic core, modulating the degree of CdSe nanoplatelet (NPL) twisting and, consequently, the properties of the nanoparticles. We show that toluene better solvates oleate ligands while MCH induces a bimodal oleate span distribution, which can lead to increased solubility of CdSe NPLs. In addition, the solvent can also influence the inorganic core, which, in turn, can modify the nanoparticle properties. We demonstrate that destabilization of toluene solution containing ribbons of 4 ML CdSe NPLs without CdS shells results in the formation of NPL assemblies with amplified spontaneous emission (ASE) with a low threshold of 14 µJ cm−2 that is comparable with that of CdSe/CdS core/shell NPLs. Our results emphasize that the solvent plays a major role in mediating interactions between NPLs and hence their processability for fabrication of functional structures.

CdSe↗
DOE OSTI2017

Thermal conductivity of tungsten: Effects of plasma-related structural defects from molecular-dynamics simulations

We report results on the lattice thermal conductivities of tungsten single crystals containing nanoscale-sized pores or voids and helium (He) nanobubbles as a function of void/bubble size and gas pressure in the He bubbles based on molecular-dynamics simulations. For reference, we calculated lattice thermal conductivities of perfect tungsten single crystals along different crystallographic directions at room temperature and found them to be about 10% of the overall thermal conductivity of tungsten with a weak dependence on the heat flux direction. The presence of nanoscale voids in the crystal causes a significant reduction in its lattice thermal conductivity, which decreases with increasing void size. Filling the voids with He to form He nanobubbles and increasing the bubble pressure leads to further significant reduction of the tungsten lattice thermal conductivity, down to ~20% of that of the perfect crystal. The anisotropy in heat conduction remains weak for tungsten single crystals containing nanoscale-sized voids and He nanobubbles throughout the pressure range examined. Analysis of the pressure and atomic displacement fields in the crystalline region that surrounds the He nanobubbles reveals that the significant reduction of tungsten lattice thermal conductivity in this region is due to phonon scattering from the nanobubbles, as well as lattice deformation around the nanobubbles and formation of lattice imperfections at higher bubble pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Emergent behavior of LaNiO 3 in short-periodic nickelate superlattices

Heterostructure engineering provides an efficient way to obtain several emergent phases of LaNiO 3 , as demonstrated in recent works. In this work, a new class of short periodic superlattices, consisting of LaNiO 3 and EuNiO 3 have been grown by pulsed laser interval deposition to investigate the effect of structural symmetry mismatch on the electronic and magnetic behaviors. Using synchrotron based soft and hard x-ray resonant scattering experiments, we have found that these heterostructures undergo simultaneous electronic and magnetic transitions. Most importantly, LaNiO 3 within these artificial structures exhibits a new antiferromagnetic, charge ordered insulating phase, which may be a potential candidate to achieve high temperature superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pressure-induced spin crossover in a Fe 78 Si 9 B 13 metallic glass

The pressure effect on structures and properties of a Fe 78 Si 9 B 13 metallic glass was investigated by in situ high-pressure synchrotron Fe Kβ x-ray emission spectroscopy and x-ray diffraction, and electrical resistivity measurements up to ~51 GPa. The study reveals a reversible and continuous pressure-induced high- to low-spin crossover of Fe atoms in an amorphous structure. The changes of the local spin moment can be scaled to match its average atomic distance shrinkage very well during compression. The crossover of electronic spin states in the Fe 78 Si 9 B 13 metallic glass resembles that of typical crystalline Fe-bearing materials but without a sharp atomic volume collapse and an abrupt electrical resistivity jump. Furthermore, these findings could help guide applications of Fe-based metallic glasses as a soft ferromagnetic material at extreme conditions and also improve our understanding of magnetism and coupling of its changes with disordered atomic structures and other properties in metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Disentangling cation effects on ion mobility and structure in ionic liquid electrolytes

Ionic liquids (ILs) are low-temperature molten salts, where ion transport is primarily governed by ion–ion interactions. Yet, the impact of organic IL cations on critical electrolyte properties such as ion dissociation and overall transport behavior in lithium-salt-doped ILs remains poorly understood. Moreover, despite their critical role in designing IL-based electrolytes for energy storage applications, ion–ion interactions and ion-specific transport under an applied electrical potential are seldom quantified, largely due to the unique experimental and computational challenges involved. Herein, we compare transport properties obtained using 1 H, 7 Li, and 19 F pulsed-field gradient nuclear magnetic resonance (NMR) and electrophoretic NMR (eNMR) with those measured by electrochemical impedance spectroscopy. Non-equilibrium molecular dynamics (MD) simulations and eNMR confirm the presence of negatively charged [Li(TFSI) n ] (1−n) aggregates that migrate towards the positive electrode, resulting in negative lithium transference numbers. Equilibrium MD simulations reveal a vehicular Li ion transport mechanism facilitated by long-lived aggregates with Li + cations strongly bound to multiple TFSI − anions. Finally, we observe an inverse relationship between the apparent charge of the TFSI − anion in the neat IL, which is dictated by the IL cation, and Li + transport in the salt-doped systems. This highlights the opportunity to tune electrolyte performance by tailoring cation chemistry.

Li-ion batteries↗
DOE OSTI2019

The total mass of the Large Magellanic Cloud from its perturbation on the Orphan stream

In a companion paper by Koposov et al., RR Lyrae from Gaia Data Release 2 are used to demonstrate that stars in the Orphan stream have velocity vectors significantly misaligned with the stream track, suggesting that it has received a large gravitational perturbation from a satellite of the Milky Way. We argue that such a mismatch cannot arise due to any realistic static Milky Way potential and then explore the perturbative effects of the Large Magellanic Cloud (LMC). We find that the LMC can produce precisely, the observed motion-track mismatch and we therefore use the Orphan stream to measure the mass of the Cloud. We simultaneously fit the Milky Way and LMC potentials and infer that a total LMC mass of |$1.38^{+0.27}_{-0.24} \times 10^{11}\, \rm {M_\odot}$| is required to bend the Orphan stream, showing for the first time that the LMC has a large and measurable effect on structures orbiting the Milky Way. This has far-reaching consequences for any technique which assumes that tracers are orbiting a static Milky Way. Furthermore, we measure the Milky Way mass within 50 kpc to be |$3.80^{+0.14}_{-0.11}\times 10^{11} \, \mathrm{M}_\odot$|. Finally, we use these results to predict that, due to the reflex motion of the Milky Way in response to the LMC, the outskirts of the Milky Way’s stellar halo should exhibit a bulk, upwards motion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Kramers nodal line in the charge density wave state of YTe 3 and the influence of twin domains

Recent studies have focused on the relationship between charge density wave (CDW) collective electronic ground states and nontrivial topological states. YTe 3 , a nonmagnetic quasi-two-dimensional chalcogenide, has been reported to exhibit a CDW state below 334 K. Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), we establish that YTe 3 is a CDW-induced Kramers nodal line (KNL) metal, a recently proposed topological state of matter. Scanning tunneling microscopy and low energy electron diffraction reveal two orthogonal domains, each with a unidirectional CDW and a similar wave vector (𝐪 CDW ). When the influence of twin domains is considered, the effective band structure (EBS) computations that utilize DFT-calculated bands using a noncentrosymmetric structure determined by x-ray crystallography, show excellent agreement with ARPES. The noncentrosymmetry of YTe 3 is established by Raman spectroscopy. The Fermi surface and ARPES intensity plots show weak shadow bands displaced by 𝐪 CDW from the main bands. Furthermore, these are linked to CDW modulation, as the EBS calculation confirms. Bilayer split main and shadow bands suggest the existence of crossings, according to theory and experiment. DFT bands, including spin-orbit coupling, indicate existence of a KNL along the Σ direction from multiple crossings of bands dispersing perpendicular to it. Additionally, doubly degenerate bands are only found along the KNL at all energies, with some bands dispersing through the Fermi level.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2019

Evidence for superconductivity in Rb metal above 55 GPa pressure

Here, the only alkali metal known to be superconducting at ambient pressure is Li at 0.4 mK. Under 30 GPa pressure T c for Li rises to 14 K. In addition, nearly 50 years ago the heavy alkali metal Cs was reported to become superconducting near 1.3 K at 12 GPa. In the present experiment the superconductivity of Cs under pressure is confirmed. In addition, strong evidence is presented in electrical resistivity measurements that neighboring Rb also becomes superconducting near 2 K at 55 GPa as it enters the oC16 phase, as for Cs, where T c decreases under the application of pressure. It would seem likely that under the right temperature/pressure conditions all alkali metals, including metallic hydrogen, will join the ranks of the superconducting elements. With the addition of Rb, 55 of the 92 naturally occurring elements are superconducting at ambient or high pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Spontaneous transport barriers quench turbulent resistivity in two-dimensional magnetohydrodynamics

This Rapid Communication identifies the physical mechanism for the quench of turbulent resistivity in two-dimensional magnetohydrodynamics. Without an imposed, ordered magnetic field, a multiscale, blob-and-barrier structure of magnetic potential forms spontaneously. Magnetic energy is concentrated in thin, linear barriers, located at the interstices between blobs. The barriers quench the transport and kinematic decay of magnetic energy. The local transport bifurcation underlying barrier formation is linked to the inverse cascade of $\langle$A$^{2}$$\rangle$ and negative resistivity, which induce local bistability. For small-scale forcing, spontaneous layering of the magnetic potential occurs, with barriers located at the interstices between layers. This structure is effectively a magnetic staircase.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗