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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Flow field characteristics of a 127-pin rod bundle with hexagonal spacer grids

A determination of nominal flow phenomena in liquid metal fast reactor (LMFR) fuel assemblies is critical toward generation-IV reactor development. Axially positioned spacer grids are used to maintain the geometry of hexagonal rod bundles and simultaneously introduce perturbations in the flow. Three-dimensional (3D) printed asymmetric honeycomb spacer grids were installed in a prototypical 127-pin LMFR fuel assembly model to study complex fluid dynamics interactions induced by the spacer grid and rods. To characterize flow dynamics in this intricate geometry, time-resolved particle image velocimetry (TR-PIV) using the matched-index-of-refraction method was employed to obtain non-intrusive velocity measurements for three axial planes (one near-wall and two interior planes) at a Reynolds number of 6000. The statistical TR-PIV results compared sub-channel-dependent normalized time-averaged velocity, velocity fluctuations, Reynolds stress, vorticity, and turbulence kinetic energy distributions. TR-PIV line profiles characterized downstream spacer grid flow dynamics. Two-point spatial and spatial–temporal cross-correlation fields revealed local coherent structures and quantified convection velocities of traveling vortices. Spatial–temporal decomposition using dynamic mode decomposition (DMD) applied to the near-wall vorticity fields extracted turbulent structures and flow instabilities in the wake region of the spacer grid, along with their decay and frequency rates. Reduced-order velocity fields from DMD reconstructions identified the most energy-containing coherent structures persistent in the near-wall region. This research provides experimental data sets and analyses of flow behavior in rod bundles with hexagonal spacer grids. In conclusion, the results are critical toward LMFR design and geometry optimization, crucial for the validation of computational fluid dynamics and reduced-order flow models.

42 ENGINEERING↗
DOE OSTI2023

Enumeration of Moiré patterns of a hexagonal twisted bilayer: Applications to intercalated transition metals

A real-space method using generating integers is used to determine possible commensurate lattice Moiré patterns for a bilayer of two equal hexagonal lattices, which can in principle be extended to lattice mismatched bilayers. These Moiré patterns can be classified by a pair of relatively prime integers (n,m), wherein a rotation θ(n,m) of the top hexagonal lattice maps its lattice vector (n,m) to (m,n) of the bottom lattice. Within this formulation, the area of the commensurate supercell is proportional to (n2+m2+nm) and the number of coincident lattice sites per supercell is given by (n−m)2. Taking bilayer boron nitride (BN) as an example, we present how to systematically generate Moiré patterns and explore the differences in local chemistry in the interstitial region by impurity intercalation. Systematic calculations of the properties of intercalated 3d transition metals were performed in an h-BN (4,3) bilayer, corresponding to a rotation of 9.43 degrees. These calculations reveal that local symmetry in the intercalated region significantly affect the energetics and magnetization of the intercalated species. These results highlight that Moiré pattern physics is not limited to optoelectronic/electronic phenomena, such as interfacial exciton formation or magic angle superconductivity, but it also produces chemical and magnetic atomic site selectivity, which may play important roles in adsorption, catalysis, or quantum information.

Physics↗
DOE OSTI2015

FAINT LUMINESCENT RING OVER SATURN’S POLAR HEXAGON

Springtime insolation is presently advancing across Saturn's north polar region. Early solar radiation scattered through the gaseous giant's atmosphere gives a unique opportunity to sound the atmospheric structure at its upper troposphere/lower stratosphere at high latitudes. Here, we report the detection of a tenuous bright structure in Saturn's northern polar cap corresponding to the hexagon equatorward boundary, observed by Cassini Visual and Infrared Mapping Spectrometer on 2013 June. The structure is spectrally characterized by an anomalously enhanced intensity in the 3610–3730 nm wavelength range and near 2500 nm, pertaining to relatively low opacity windows between strong methane absorption bands. Our first results suggest that a strong forward scattering by tropospheric clouds, higher in respect to the surrounding cloud deck, can be responsible for the enhanced intensity of the feature. This can be consistent with the atmospheric dynamics associated with the jet stream embedded in the polar hexagon. Further investigations at higher spectral resolution are needed to better assess the vertical distribution and microphysics of the clouds in this interesting region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Lattice distortions and metal-insulator transition in hexagonal FeS

Using total x-ray scattering and density functional theory calculations based on experimental data, we study the metal-insulator transition (MIT) in the strongly correlated system FeS with hexagonal symmetry. We find that it arises from the combined effect of static lattice distortions and antiferromagnetic ordering, while electron-electron correlations appear to play a minor role. The presence of local lattice distortions above the MIT explains well the evolution of transport and magnetic properties with changing temperature or pressure. Intrinsically, lattice distortions in hexagonal FeS act as lattice degrees of freedom that bridge competing electronic phases, thus facilitating transitions between them. The mechanism of MIT operating in h-FeS appears to be common to strongly correlated binary systems involving 3d transition metals, warranting further investigations on the lattice distortions-property relationship in this broad class of materials using the approach adopted here.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Detonation-induced transformation of graphite to hexagonal diamond

In this work, we explore the structural evolution of highly oriented pyrolytic graphite (HOPG) under detonation-induced shock conditions using in situ synchrotron x-ray diffraction in the ns timescale. We observe the formation of hexagonal diamond (lonsdaleite) at pressures above 50 GPa, in qualitative agreement with recent gas gun experiments. First-principles density functional calculations reveal that under uniaxial compression, the energy barrier for the transition toward hexagonal diamond is lower than that for cubic diamond. Finally, no indication of cubic diamond formation was observed up to >70 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coexistence of ordered and disordered vacancies in tungsten diboride with a broken hexagonal symmetry

As an important member of transition-metal borides, tungsten diboride (i.e., WB 2+𝑥 ) contains complex atomic vacancies with the originally assigned hexagonal symmetries, exhibiting many fascinating properties such as superconductivity and superior hardness. However, due to the difficulties in exploring atomic vacancies of transition-metal borides, the actual structure and composition of WB 2+𝑥 have been long-standing unsettled issues, which have impeded in-depth understanding of its structural stability and origins of such extraordinary properties. Here, we report a systematic investigation of the crystal structure of high-pressure synthesized WB 2+𝑥 samples by combination of state-of-the-art diffraction techniques and microstructural observations, leading to the discovery of an unusual coexistence of both the ordered and disordered atomic vacancies in WB 2+𝑥 with a broken hexagonal symmetry that can be well described by a dual-phase model involving hP12-W 0.70 ⁢B 1.73 and P1-W 0.75⁢ B 1.64 . Superposition of thin sample layers with disordered vacancies along the [001] or [110] direction is revealed to produce ordered vacancies, rationalizing the observed size-dependent symmetry breaking. In conclusion, these findings not only provide solid foundations for studying the phase stability and properties of this boride but also give powerful insights into how the intricate atomic vacancies can influence crystal structures of transition-metal borides.

high pressure↗
DOE OSTI2011

High-pressure Structural Stability of Multiferroic Hexagonal RMnO3 (R=Y Ho Lu)

Structural changes in RMnO{sub 3} (R = Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c axis. With increased pressure, a pressure-induced hexagonal to orthorhombic phase transition was observed starting at {approx}22 GPa for Lu(Y)MnO{sub 3}. When the pressure is increased to 35 GPa, a small volume fraction of Lu(Y)MnO{sub 3} is converted to the orthorhombic phase and the orthorhombic phase is maintained on pressure release. High-pressure infrared absorption spectroscopy and Mn K-edge near-edge x-ray absorption spectroscopy confirm that the hexagonal P6{sub 3}cm structure is stable below {approx}20 GPa and the environment around the Mn ion is not changed. Shifts in the unoccupied p-band density of states with pressure are observed in the Mn K-edge spectra. A schematic pressure-temperature phase diagram is given for the small ion RMnO{sub 3} system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Dynamical generation of superconducting order of different symmetries in hexagonal lattices

The growth of superconducting order after an interaction quench in a hexagonal lattice is studied. The cases of both time-reversal (TR) preserving graphene, as well as the TR broken Haldane model are explored. Spin singlet superconducting order is studied where the s, d+id, and d-id wave orders are the irreducible representations of the hexagonal lattice. For small quenches, the d-wave order parameter grows the fastest, a result also expected when the system is in thermal equilibrium. For the TR symmetry preserving case, the growth rate of the two d-wave orders is identical, while the TR-broken case prefers one of the chiral d-wave orders over the other, leading to a TR broken topological superconductor. As the interaction quench becomes larger, a smooth crossover is found where eventually the growth rate of the s-wave becomes the largest. Therefore for large interaction quenches, the s-wave is preferred over the d-wave for both TR preserving and TR broken systems. Our result is explained in terms of the high energy quasi-particles responsible for the dynamics as the interaction quench amplitude grows. The results are relevant for time-resolved measurements that can probe the symmetry of the superconducting fluctuations in a transient regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Inner Phases of Colloidal Hexagonal Spin Ice

Using numerical simulations that mimic recent experiments on hexagonal colloidal ice, here we show that colloidal hexagonal artificial spin ice exhibits an inner phase within its ice state that has not been observed previously. Under increasing colloid-colloid repulsion, the initially paramagnetic system crosses into a disordered ice regime, then forms a topologically charge ordered state with disordered colloids, and finally reaches a threefold degenerate, ordered ferromagnetic state. This is reminiscent of, yet distinct from, the inner phases of the magnetic kagome spin ice analog. Finally, the difference in the inner phases of the two systems is explained by their difference in energetics and frustration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Topological Semimetal features in the Multiferroic Hexagonal Manganites

Using first-principles calculations we investigate the band structures of ferromagnetic hexagonal manganites $\mathrm{YXO_3}$ (X=V, Cr, Mn, Fe and Co) in the nonpolar nonsymmorphic $P6_3/mmc$ space group. For $\mathrm{YVO_3}$ and $\mathrm{YCrO_3}$ we find a band inversion near the Fermi energy that generates a nodal ring in the $k_z=0$ mirror plane. We perform a more detailed analysis for these compounds and predict the existence of the topological "drumhead" surface states. Finally, we briefly discuss the low-symmetry polar phases (space group $P6_3cm$) of these systems, and show they can undergo a $P6_3/mmc \rightarrow P6_3cm$ transition by condensation of soft $K_3$ and $\Gamma_2^-$ phonons. Based on our results, stabilizing these compnds in the hexagonal phase could offer a promising platform for studying the interplay of topology and multiferroicity, and the coexistence of real-space and reciprocal-space topological protection in the same phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Pressure Measurements in a Wire-Wrapped 61-Pin Hexagonal Fuel Bundle

To achieve longer-life liquid-metal fast reactor cores, designers are considering to increase the wall gap of the wire-wrapped hexagonal fuel bundles to account for volumetric void swelling and radiation creep. A new wire-wrapped hexagonal test bundle has been constructed, with a wall gap larger than prior experiments, and experimental pressure drop data have been generated under laminar, transition, and turbulent flow regimes (corresponding to Re of 250–19,000), to complement the existing database of small wall gap experimental bundles. The comparison of the experimental data set with the predictions of four existing correlations (Baxi and Dalle Donne, Cheng and Todreas detailed (CTD), Kirillov, and Rehme) showed general agreement between data and the selected correlations. However, the CTD correlation most accurately predicted the experimental trend and the transition between flow regimes. The analysis of the experimental data also revealed that the larger wall gap size caused a lower bundle pressure drop due to the increased bypass flow area.

42 ENGINEERING↗
DOE OSTI2013

Excitation of intense acoustic waves in hexagonal crystals

Resonant excitation of an intense elastic wave using reflection of a pump wave from a free surface of hexagonal crystal is described. A resonance arises in the case of specially chosen propagation geometry where the reflecting boundary slightly deviates from symmetric orientation and the propagation direction of an intense reflected wave is close to that of an exceptional bulk wave, which satisfies the free boundary condition in unperturbed symmetric orientation. It is shown that, in crystals with elastic moduli c{sub 44}>c{sub 66}, a resonance arises when the initial boundary is chosen parallel to the hexagonal axis 6, whereas in crystals characterized by the relation c{sub 44}<c{sub 66} a resonance occurs when the initial boundary is orthogonal to this axis. The fraction of the pump energy transferred to the excited beam depends on the specific relations between the elastic moduli and can be rather significant for specially chosen crystals. Examples of crystals are presented in which the beam intensity can be increased by a factor of 5-10 at sufficiently high frequencies, with beam divergence remaining acceptable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Surface states in a 3D topological insulator: The role of hexagonal warping and curvature

We explore a combined effect of hexagonal warping and a finite effective mass on both the tunneling density of electronic surface states and the structure of Landau levels of 3D topological insulators. We find the increasing warping to transform the square-root van Hove singularity into a logarithmic one. For moderate warping, an additional logarithmic singularity and a jump in the tunneling density of surface states appear. By combining the perturbation theory and the WKB approximation, we calculate the Landau levels in the presence of hexagonal warping. We predict that due to the degeneracy removal, the evolution of Landau levels in the magnetic field is drastically modified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Magnetostriction of Hexagonal HoMnO{sub 3} and YMnO{sub 3} Single Crystals

We report on the magnetostriction of hexagonal HoMnO{sub 3} and YMnO{sub 3} single crystals in a wide range of applied magnetic fields (up to H = 14 T) at all possible combinations of the mutual orientations of magnetic field H and magnetostriction ΔL/L. The measured ΔL/L(H, T) data agree well with the magnetic phase diagram of the HoMnO{sub 3} single crystal reported previously by other authors. It is shown that the nonmonotonic behavior of magnetostriction of the HoMnO{sub 3} crystal is caused by the Ho{sup 3+} ion; the magnetic moment of the Mn{sup 3+} ion parallel to the hexagonal crystal axis. The anomalies established from the magnetostriction measurements of HoMnO{sub 3} are consistent with the phase diagram of these compounds. For the isostructural YMnO{sub 3} single crystal with a nonmagnetic rare-earth ion, the ΔL/L(H, T) dependences are described well by a conventional quadratic law in a wide temperature range (4–100 K). In addition, the magnetostriction effect is qualitatively estimated with regard to the effect of the crystal electric field on the holmium ion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Hexagonal OsB 2 reduction upon heating in H 2 containing environment

The stability of hexagonal ReB 2 type OsB 2 powder upon heating under reforming gas was investigated. Pure Os metal particles were detected by powder X-ray diffraction starting at 375⁰ C and complete transformation of OsB 2 to metallic Os was observed at 725⁰ C. The mechanisms of precipitation of metallic Os is proposed and changes in the lattice parameters of OsB 2 upon heating are analysed in terms of the presence of oxygen or water vapour in the heating chamber. Previous studies suggested that Os atoms possess (0) valence, while B atoms possess both (+3) and ( 3) valences in the alternating boron/osmium sheet structure of hexagonal (P63/mmc, No. 194) OsB 2 ; if controllable method for Os removal from the lattice could be found, the opportunity would arise to form two-dimensional (2D) layers consisting of pure B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Design tradeoffs between traditional hexagonal and emerging cubic In X Ga (1–X) N/GaN-based green light-emitting diodes

Here, we report on the design tradeoffs between traditional hexagonal and emerging cubic In X Ga (1–X) N/GaN -based green (520 nm≤ λ ≤550 nm) light-emitting diodes with special emphasis on the electron blocking layer, number of quantum wells, and thicknesses of quantum wells and barriers. We identified three crucial design rules for cubic green light-emitting diodes: (1) no need for an electron blocking layer; (2) use of a wide quantum well; and (3) choice of thin quantum barriers in multi-quantum well light-emitting diode designs. These design rules increase the internal quantum efficiency of cubic green light-emitting diodes by ~30.5% under 100A/cm 2 injection with respect to traditional designs. Overall, the design rules of cubic light-emitting diodes and their differentiating nature from the traditional, hexagonal ones are crucial for the advent of next-generation cubic light-emitting diodes.

42 ENGINEERING↗
DOE OSTI2023

Zagamiite, CaAl2Si3.5O11, the Hexagonal High-Pressure CAS Phase with Dominant Si, as a Mineral from Mars

Within the Ca-Al-silicate system, dense, layered hexagonal phases occur at high temperatures and pressures between 20 and 23 GPa. They have been observed both in nature and in experiments. In this study, we describe the endmember with a dominant sixfold coordinated Si as a mineral zagamiite (IMA 2015-022a). This new mineral identified in Martian meteorites has a general formula of (Ca,Na)(Al,Fe,Mg)2(Si,Al,□)4O11, thus defining CaAl2Si3.5O11 as a previously unknown endmember of the hexagonal CAS phases. Zagamiite assumes space group P63/mmc with a unit cell of a = 5.403(2) Å, c = 12.77(3) Å, V = 322.9(11) Å3, and Z = 2. Zagamiite contains significant Fe and Mg and a substantial deficit of Na relative to plagioclase of an equivalent Al/Si, suggesting that it was formed through crystallization from a melt that was derived from a plagioclase-dominant mixture of plagioclase and clinopyroxene above the solidus beyond 20 GPa.

Ma, Chi (ORCID:0000000218287033)↗