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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Synthesis, Structure, and Rigid Unit Mode-like Anisotropic Thermal Expansion of BaIr 2 In 9

This Article reports the synthesis of large single crystals of BaIr 2 In 9 using In flux and their characterization by variable-temperature single-crystal and synchrotron powder X-ray diffraction, resistivity, and magnetization measurements. The title compound adopts the BaFe 2 Al 9 -type structure in the space group P6/mmm with room temperature unit cell parameters a = 8.8548(6) angstrom and c = 4.2696(4) A. BaIr 2 In 9 exhibits anisotropic thermal expansion behavior with linear expansion along the c axis more than 3 times larger than expansion in the ab plane between 90 and 400 K. This anisotropic expansion originates from a rigid unit mode-like mechanism similar to the mechanism of zero and negative thermal expansion observed in many anomalous thermal expansion materials such as ZrW 2 O 8 and ScF 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Hybridization gap in the semiconducting compound SrIr 4 In 2 Ge 4

Here, large single crystals of SrIr 4 In 2 Ge 4 were synthesized using the In flux method. This compound is a hybridization gap semiconductor with an experimental optical band gap of E g = 0.25(3) eV. It crystallizes in the tetragonal EuIr 4 In 2 Ge 4 structure type with space group 1$\overline{4}$2m and unit cell parameters a = 6.9004(5) Å and c = 8.7120(9) Å. The electronic structure is very similar to both EuIr 4 In 2 Ge 4 and the parent structure Ca 3 Ir 4 Ge 4 , suggesting that these compounds comprise a new family of hybridization gap materials that exhibit indirect gap, semiconducting behavior at a valence electron count of 60 per formula unit, similar to the Heusler alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Magnetic Ground State Crossover in a Series of Glaserite Systems with Triangular Magnetic Lattices

The magnetic properties are reported for three members of the glaserite series of compounds, Na 2 BaM(VO 4 ) 2 , M = Mn, Mn 0.6 Co 0.4 , and Co. Large single crystals are grown using a high-temperature hydrothermal synthesis method. This structure type exhibits a triangular magnetic lattice in which M 2+ O 6 octahedra are interconnected with nonmagnetic (VO 4 ) 3– groups. All the structures crystallize at room temperature with rigid trigonal symmetry (space group $P\bar{3m}1$); however, at lower temperatures both Na 2 BaMn(VO 4 ) 2 and Na 2 BaMn 0.6 Co 0.4 (VO 4 ) 2 undergo a structural transition to lower symmetry (monoclinic, C2/c). The bulk magnetic measurements indicate that Mn- and Co-structures are antiferromagnetic and ferromagnetic, respectively. Na 2 BaMn 0.6 Co 0.4 (VO 4 ) 2 does not show any long-range ordering down to 0.5 K, although a broad heat capacity anomaly near 1.2 K suggests short-range magnetic order or freezing into a spin-glass-like state related to the chemical disorder and resulting competing magnetic interactions. The magnetic structures of Na 2 BaMn(VO 4 ) 2 and Na 2 BaCo(VO 4 ) 2 were determined using neutron powder diffraction. At zero magnetic field, Na 2 BaMn(VO 4 ) 2 possesses an antiferromagnetic structure with the moments ordered in a Néel-type arrangement and aligned along the C 4 axis of the octahedra. Under applied magnetic field at 0.3 K, the evolution of the magnetic structure toward a fully polarized state is observed. Na 2 BaCo(VO 4 ) 2 represents a ferromagnetic (FM) magnetic structure with Co moments aligned parallel to the c-axis direction. Finally, the relationships between these structures and magnetic properties are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

How the Complementarity at Vicinal Steps Enables Growth of 2D Monocrystals

Large 2D monocrystals are highly sought after yet hard to achieve; unlike graphene, most dichalcogenides and h-BN possess low symmetry, which allows for nucleation of mutually inverted pieces, merging into polycrystals replete with grain boundaries. On vicinal substrate surfaces such growing pieces were observed to orient alike, and very recently this effect apparently enabled the growth of large single crystal h-BN. Addressing the compelling questions of how such a growth process can operate and what the key mechanisms are is crucial in guiding the substrate selection for optimal synthesis of perhaps many materials. To this end, the basic crystallography and atomistic-modeling theory presented here reveal (i) how the undulations of the ever-wandering steps do not, surprisingly, disturb the orientations of the attached 2D-nuclei, whose direction remains robust owing to complementarity between the meandering step and h-BN counterpart if their kinks have similar size of negligible misfit, δk < 0.1 Å. (ii) Stronger chemical affinity of metal to the N atoms at the zigzag edge of h-BN singles out its particular orientation, without evidence of any epitaxy, at the edge or to the surface. (iii) The monocrystal integrity requires unhindered growth spillover across the steps and the seamless healing of the residual fissures, caused by the very same steps necessary for co-orientation. Molecular dynamics simulations show this happening for the steps not taller than the BN bond, s < 1.44 Å. Furthermore, these criteria point to [–1 1 2] steps on the Cu (110) surface, in accord with experimental results, while other possibilities can also be predicted.

2D material↗
DOE OSTI2016

Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite

Lead halide perovskites such as methylammonium lead triiodide (CH 3 NH 3 PbI 3 ) have outstanding optical and electronic properties for photovoltaic applications, yet a full understanding of how this solution-processable material works so well is currently missing. Previous research has revealed that CH 3 NH 3 PbI 3 possesses multiple forms of static disorder regardless of preparation method, which is surprising in light of its excellent performance. Using high energy resolution inelastic X-ray (HERIX) scattering, we measure phonon dispersions in CH 3 NH 3 PbI 3 and find direct evidence for another form of disorder in single crystals: large-amplitude anharmonic zone edge rotational instabilities of the PbI 6 octahedral that persist to room temperature and above, left over from structural phase transitions that take place tens to hundreds of degrees below. Phonon calculations show that the orientations of the methylammonium (CH 3 NH 3 + ) couple strongly and cooperatively to these modes. The result is a noncentrosymmetric, instantaneous local structure, which we observe in atomic pair distribution function (PDF) measurements. This local symmetry breaking is unobservable by Bragg diffraction but can explain key material properties such as the structural phase sequence, ultralow thermal transport, and large minority charge carrier lifetimes despite moderate carrier mobility. In conclusion, from the PDF we estimate the size of the fluctuating symmetry broken domains to be between 1 and 3 nm in diameter.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation of Semi-Insulating Cs 2 Hg 6 S 7 and Cs 2 Hg 6-x Cd x S 7 Alloy for Hard Radiation Detection

A new method is described to synthesize the semiconductor Cs2Hg6S7 and its alloy with Cd. Using the as-synthesized material, large single crystals have been grown by the Bridgman method under an improved set of crystal growth parameters. In addition, Cd alloying in the form of Cs(2)Hg(6)xCd(x)S(7) (x = 0.25, 0.5, 0.75, etc.) as well as doping with In, Cl was investigated and the influence on the electronic properties was studied. Cd alloying increases the band gap of Cs2Hg6S7 from 1.63 to 1.84 eV. Doping with In and Cl however creates electron carriers and changes p-type samples of Cs2Hg6S7 into n type. A 30-fold increase in the resistivity of the single crystals from 2 X 10(6) to 0.65 X 10(8) Omega cm has been achieved. The carrier mobility-lifetime product of the Cs(2)Hg6S7 crystals has been increased to 1.7 X 10(-3) cm2/V for electrons (mu t)(e) and 2.4 X 10(-3) cm2/V for holes (mu t)(h) (HgCl2 doped). The measured (mu t)e value is comparable to the commercial CdZnTe crystal while the (mu t)h is 10 times higher. Detection of Ag X-ray radiation is demonstrated using the as-grown Cs2Hg6S7 crystals.

Li, Hao↗
DOE OSTI2021

Experimental Investigation of Mercury's Magma Ocean Viscosity: Implications for the Formation of Mercury's Cumulate Mantle, Its Subsequent Dynamic Evolution, and Crustal Petrogenesis

Mercury has a compositionally heterogeneous surface that was produced by different periods of igneous activity during Mercury’s history, perhaps suggesting heterogeneous mantle sources. Furthermore, understanding the structure of Mercury’s mantle formed during the planet’s magma ocean stage could help in developing a petrologic model for Mercury, and thus, its dynamic history in the context of crustal petrogenesis. We present results of falling sphere viscometry experiments on late stage Mercurian magma ocean analogue compositions. Owing to the presence of sulfur on the surface of Mercury, two compositions were tested, one with sulfur and one without. The liquids have viscosities of 0.6-3.9 (sulfur-bearing) and 0.6-10.9 Pa·s (sulfur-free), similar to an andesite at the tested experimental conditions (1.4-6.2 GPa, 1600-2000°C). We present new viscosity models that enable extrapolation beyond the experimental conditions and evaluate grain growth and the potential for crystal entrainment in a cooling, convecting magma ocean. We consider scenarios with and without a graphite flotation crust, which suggests two possible endmember outcomes for Mercury’s mantle structure. With a graphite flotation crust, crystallization of the mantle would be fractional with negatively buoyant minerals sinking to form a stratified cumulate pile according to the crystallization sequence. Without a flotation crust, crystals would largely remain entrained in the convecting liquid during solidification, producing a homogeneous mantle. In the context of these endmember models, the chemically heterogeneous surface could result from dynamical stirring or mixing of a mantle that was initially compositionally stratified, or from different extents of melting of a homogeneous mantle.

58 GEOSCIENCES↗
DOE OSTI2021

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals

Abstract Ultrahigh surface-to-volume ratio in nanoscale materials, could dramatically facilitate mass transport, leading to surface-mediated diffusion similar to Coble-type creep in polycrystalline materials. Unfortunately, the Coble creep is just a conceptual model, and the associated physical mechanisms of mass transport have never been revealed at atomic scale. Akin to the ambiguities in Coble creep, atomic surface diffusion in nanoscale crystals remains largely unclear, especially when mediating yielding and plastic flow. Here, by using in situ nanomechanical testing under high-resolution transmission electron microscope, we find that the diffusion-assisted dislocation nucleation induces the transition from a normal to an inverse Hall-Petch-like relation of the strength-size dependence and the surface-creep leads to the abnormal softening in flow stress with the reduction in size of nanoscale silver, contrary to the classical “alternating dislocation starvation” behavior in nanoscale platinum. This work provides insights into the atomic-scale mechanisms of diffusion-mediated deformation in nanoscale materials, and impact on the design for ultrasmall-sized nanomechanical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

Abstract Infrared (IR) spectra of adsorbate vibrational modes are sensitive to adsorbate/metal interactions, accurate, and easily obtainable in-situ or operando. While they are the gold standards for characterizing single-crystals and large nanoparticles, analogous spectra for highly dispersed heterogeneous catalysts consisting of single-atoms and ultra-small clusters are lacking. Here, we combine data-based approaches with physics-driven surrogate models to generate synthetic IR spectra from first-principles. We bypass the vast combinatorial space of clusters by determining viable, low-energy structures using machine-learned Hamiltonians, genetic algorithm optimization, and grand canonical Monte Carlo calculations. We obtain first-principles vibrations on this tractable ensemble and generate single-cluster primary spectra analogous to pure component gas-phase IR spectra. With such spectra as standards, we predict cluster size distributions from computational and experimental data, demonstrated in the case of CO adsorption on Pd/CeO 2 (111) catalysts, and quantify uncertainty using Bayesian Inference. We discuss extensions for characterizing complex materials towards closing the materials gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spectrally sharp magnetic excitations above the critical temperature in a frustrated Weyl semimetal

The rare-earth α-pyrochlore iridates are a prospective class of conducting frustrated magnets where electronic correlations, large spin-orbit coupling, and geometrical frustration interplay, leading to a rich set of magnetic and electronic phases. Despite their intriguing properties, the magnetic order and excitations in this fundamental class of topological quantum materials remain poorly understood due to challenges in growing large single crystals and insufficient microscopic information on their temperature-dependent phases. Here, by combining state-of-the-art thin-film synthesis, resonant elastic and inelastic X-ray scattering, spin wave analysis, and dynamical spin susceptibility calculations, we unequivocally reveal the presence of spectrally sharp, gapped magnetic excitations in Y 2 Ir 2 O 7 that surprisingly persist well above the Néel transition temperature, signaling the presence of a quasi-universal regime connected to fluctuations on frustrated lattices. This finding implies the existence of a highly unusual cooperative paramagnetic (CP) phase above the ordering temperature and offers an explanation for the puzzling high-temperature magnetic behavior observed across the family of metallic pyrochlore crystals. Understanding such magnetic excitations at technologically relevant temperatures opens up possibilities for novel topological spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Large magnetic anisotropy of a decorated spin-chain system K 2 Co 3 (MoO 4 ) 3 (OH) 2

The magnetic structure of K 2 Co 3 (MoO 4 ) 3 (OH) 2 is studied in detail. The material has a half-sawtooth one-dimensional (1-D) structure containing two unique Co 2+ ions, one in the chain backbone and one on the apex of the sawtooth creating a series of isosceles triangles along the b-axis. These triangles can be a source of magnetic frustration. The ability to grow large single crystals enables detailed magnetic measurements with the crystals oriented in a magnetic field along the respective axes. It has a Curie–Weiss temperature θ CW of 5.3(2) K with an effective magnetic moment of 4.8(3)μ B /Co. The material is highly anisotropic with a sharp antiferromagnetic ordering transition at 7 K with a metamagnetic transition at 2 kOe. Neutron diffraction was used to determine the magnetic structure and revealed a magnetic structure with canted spins along the backbone of the chain while spins along the sawtooth caps maintained a colinear orientation, arranging antiferromagnetically relative to the backbone spins. In conclusion, the parallel chains arrange antiferromagnetically relative to each other along the c-axis and ferromagnetically along the a-axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Measurement of the dielectric properties of high-purity sapphire at 1.865 GHZ from 2-10 Kelvin

A dielectric test cavity was designed and tested to measure the microwave dielectric properties of ultrapure sapphire at cryogenic temperatures. Measurements were performed by placing a large cylindrical crystal of sapphire in a Nb superconducting cavity operating in the TE01 mode at 1.865 GHz. The dielectric constant, heat capacity, and loss tangent were all calculated using experimental data and RF modeling software. The motivation for these measurements was to determine if such a sapphire could be used as a dielectric lens to focus the magnetic field onto a sample wafer in a high field wafer test cavity. The measured properties have been used to finalize the design of the wafer test cavity.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Positron annihilation spectroscopy techniques applied to the study of an HPGe detector

Doppler Broadening Spectroscopy of the large Ge crystal of an HPGe detector was performed using positrons from pair production of 6.13 MeV {gamma}-rays from the {sup 19}F(p,{alpha}{gamma}){sup 16}O reaction. Two HPGe detectors facing opposite sides of the Ge crystal acting as target provided both coincidence and singles spectra. Changes in the shape of the annihilation peak were observed when the high voltage applied to the target detector was switched on or off, amounting to somewhat less than 20% when the areas of equivalent energy intervals in the corresponding normalized spectra are compared.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Single crystal CVD diamond membranes for betavoltaic cells

A single crystal diamond large area thin membrane was assembled as a p-doped/Intrinsic/Metal (PIM) structure and used in a betavoltaic configuration. When tested with a 20 keV electron beam from a high resolution scanning electron microscope, we measured an open circuit voltage (V{sub oc}) of 1.85 V, a charge collection efficiency (CCE) of 98%, a fill-factor of 80%, and a total conversion efficiency of 9.4%. These parameters are inherently linked to the diamond membrane PIM structure that allows full device depletion even at 0 V and are among the highest reported up to now for any other material tested for betavoltaic devices. It enables to drive a high short-circuit current I{sub sc} up to 7.12 μA, to reach a maximum power P{sub max} of 10.48 μW, a remarkable value demonstrating the high-benefit of diamond for the realization of long-life radioisotope based micro-batteries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Rocking curve imaging of high quality sapphire crystals in backscattering geometry

Here, we report on the characterization of high quality sapphire single crystals suitable for high-resolution X-ray optics at high energy. Investigations using rocking curve imaging reveal the crystals to be of uniformly good quality at the level of ~10 -4 in lattice parameter variations, deltad/d. But, investigations using backscattering rocking curve imaging with lattice spacing resolution of deltad/d ~ 5.10 -8 shows very diverse quality maps for all crystals. Our results highlight nearly ideal areas with edge length of 0.2-0.5 mm in most crystals, but a comparison of the back re ection peak positions shows that even neighboring ideal areas exhibit a relative difference in the lattice parameters on the order of deltad/d = 10-20.10 -8 ; this is several times larger than the rocking curve width. Furthermore, the stress-strain analysis suggests that an extremely stringent limit on the strain at a level of ~100 kPa in the growth process is required in order to produce crystals with large areas of the quality required for X-ray optics at high energy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Roses in the nonperturbative current response of artificial crystals

In two-dimensional artificial crystals with large real-space periodicity, the nonlinear current response to a large applied electric field can feature a strong angular dependence, which encodes information about the band dispersion and Berry curvature of isolated electronic Bloch minibands. Within the relaxation-time approximation, we obtain analytic expressions up to infinite order in the driving field for the current in a band-projected theory with time-reversal and trigonal symmetry. For a fixed field strength, the dependence of the current on the direction of the applied field is given by rose curves whose petal structure is symmetry constrained and is obtained from an expansion in real-space translation vectors. We illustrate our theory with calculations on periodically buckled graphene and twisted double bilayer graphene, wherein the discussed physics can be accessed at experimentally relevant field strengths.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Designing multicomponent hydrides with potential high T c superconductivity

While hydrogen-rich materials have been demonstrated to exhibit high T c superconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm$\overline{3}$ m RH 3 structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH 11 X 3 Y] is based on a Pm$\overline{3}$m structure showing moderately high T c , where the T c estimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH 11 ) 2 X 6 YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing T c . The third class [(R 1 H 11 )(R 2 H 11 )X 6 YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both T c and the structural stability of complex hydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗