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At least 415 records · Page 23

The crystal structure of a new calcium aluminate phase containing formate

A new calcium aluminate phase containing formate ions was synthesized and its crystal structure determined. This new phase is indicated as M-phase and was firstly observed in Portland cement pastes hydrated in presence of Ca-formate and in excess of water. The crystal structure of the M-phase was successfully solved in the R-3 space group of the trigonal system on the basis of synchrotron X-ray single crystal diffraction data. The structural model was confirmed by Rietveld refinement of the powder diffraction data acquired on the synthesized pure sample. The crystal structure of the M-phase is similar to that of ettringite, being characterized by columns of AlO{sub 6} octahedra alternating with groups of three edge-sharing CaO{sub 7} polyhedra. The formate ions (HCOO){sup −} share two oxygens with Ca polyhedra and are located in the interspace between the columns. The crystal structure of the M-phase testifies the strong interaction occurring between small organic molecules as formate and the calcium aluminate components of Portland cement.

36 MATERIALS SCIENCE↗

Constraints on the Nature and Distribution of Iridium Host Phases at the Cretaceous-Tertiary Boundary: Implications for Projectile Identity and dispersal on impact

Among Cretaceous-Tertiary boundary sites worldwide, variations in the concentrations and ratios of elements commonly enriched in meteorites complicate traditional geochemical attempts at impactor identification. Yet they may provide constraints on the physical and chemical processes associated with large-body disruption and dispersal, as well as with diagenesis of projectile components. To this end, we continue our efforts to identify the mineral host-phases of projectile-derived elements, particularly for Ir, and to document their partitioning between crater deposits and ejecta resulting from the Chicxulub basin-forming impact. Building on earlier work, we used INAA to measure Ir concentrations in successively smaller splits of finely powdered impact melt breccia from the Chicxulub Crater in Mexico (sample Y6Nl9-R(b)), and K/T boundary fish clay from Stevns Klint, Denmark (sample FC-1, split from 40 kg of homogenized material intended as an analytical standard). Results for the Chicxulub sample show a heterogeneous Ir distribution and document that at least five discrete Ir-bearing host phases were isolated in subsequent splits, having Ir masses equivalent to pure Ir spheres from about 0.8 to about 3.5 mm in diameter. Three of these are within a sufficiently reduced mass of powder to warrant searching for them using backscattered electron microscopy. In contrast, successively smaller splits of the Stevns Klint fish clay show no statistically significant deviation from the reported value of 32 +/- 2 ng/g Ir, suggesting a uniform Ir host-phase distribution. For the smallest split obtained thus far (100 +/- 40 ng/g Ir), a pure Ir sphere of equivalent Ir mass would be <0.05 min in diameter. (n.b. Although homogenizing and sieving of FC-1 to <75 min obviously obscured variations in stratigraphic distribution, it is unlikely to have affected the size-frequency distribution of Ir host phases.) We previously identified micrometer-scale Ir host phases by electron microscopy in melt-rock samples from two widely separated drill holes at the Chicxulub Basin, including a replicate split of Y6-NI9-R. One is an aggregate of subhedral Ir metal grains enclosed in silicate, in which no other Pt group elements (PGE) were detected. A second particle with twice the mass as the first, concentrated predominantly in a single grain, is associated with minor concentrations of Os, Ru, and Pt, and with adhering particles of corundum and perovskite. A third Ir-rich particle, with a greater apparent Os concentration, was identified before being lost as a result of charging under the electron beam. In addition to demonstrating the preservation of projectile components within the Chicxulub Crater, analogous phase associations in Ca- and Al-rich inclusions (CAI) from C2 and C3 chondrites suggest to us that these melt-rock Ir host phases are relics from a carbonaceous chondrite K/T boundary impactor Although the obviously low Ru/Ir ratios of the Chicxulub Ir host phases are qualitatively consistent with suggested PGE fractionation with distance during condensation in an ejecta cloud, it seems difficult to explain the accumulation of the about 3 x 10(exp 11) Ir atoms required to form a about 10(exp -10) g nugget of pure Ir metal within a jet of vaporized projectile expanding at 1-4 km/s, or to effectively exclude or remove commonly alloyed PGE and siderophile elements by fractionation processes resulting from condensation, oxidation, sulfidization, exsolution, or autometamorphism during cooling of the melt. We do not dismiss the importance of these processes entirely; on the contrary, other geochemical and mineralogical aspects of the melt rocks require them, and condensation from the expanding ejecta cloud appears to best explain the primary Ir host-phase distribution in the fish clay, as well as the high Ir concentrations associated with spinel-bearing spheroids at the K/T boundary in the Pacific Ocean . If the "relict" hypothesis is correct, micronuggets of other PGEs and alloys, not detected by our INAA screening, should also occur in the melt rocks. Possibly, the discrete host phases with lesser Ir masses are such alloys with subordinate Ir, rather than simply smaller, predominantly Ir-bearing particles. A CAI source for the relics would be consistent with either a comet or an asteroid K/T impact at Chicxulub. (Additional information contained in the original.)

Schuraytz, B. C.↗

High pressure stability of β-Zr: no evidence for isostructural phase transitions

Isostructural transitions have been reported to occur in several pure elements; however, most of these have been disproven. Zr is one of those elements which remains controversial with two reports of an isostructural bcc-to-bcc transition at ~56–60 GPa at an ambient temperature and a more recent report proposing a second bcc-to-bcc transition at 110 GPa. Here, we report a detailed experimental and theoretical study of zirconium in the pressure region of the proposed isostructural transition(s). We conducted three room temperature static compression experiments using Ne as a pressure transmitting medium up to 80 GPa. We see no evidence for an isostructural transition finding a smooth compression curve for β-Zr. We determined the theoretical volume, elastic parameters, and Poisson’s ratio for β-Zr up to 717 GPa and no obvious anomalies are identified. Furthermore, our new results join the growing body of evidence that does not find evidence of isostructural transitions in β-Zr.

36 MATERIALS SCIENCE↗

The barium iron ruthenium oxide system

In the system BaFe(1-x)Ru(x)O(3-y), three phases, separated by immiscibility gaps, are present: an Fe-rich phase (x = 0 to 0.75) with hexagonal BaTiO3 structure (6H; sequence (hcc)2), a Ru-rich phase (x = 0.9) of hexagonal 4H-type (sequence (hc)2), and the pure Ru compounds BaRuO3 with rhombohedral 9R structure (sequence (hhc)3). By vibrational spectroscopic investigations in the 6H phase a transition from n-type semiconduction (Fe-rich compounds with complete O lattice) can be detected. The 4H and 9R stacking polytypes are good, metal-like conductors. The lattice parameters are given.

Kemmler-Sack, S.↗

Pairing tendencies in the doped Kitaev-Heisenberg model

Here, we study the impact of hole doping on the Kitaev-Heisenberg model on the honeycomb lattice. We investigate the pairing tendencies and correlation functions in the framework of a t - J - K model using density matrix renormalization group calculations on three-leg cylinders. In the case of the pure Kitaev model, which realizes a quantum spin-liquid phase at half-filling, we find that binding of two holes only occurs at low values of the hopping, where the holes are slow. We have theoretically verified that pair formation occurs in the limit of immobile holes, where the pure Kitaev model remains exactly solvable. When we instead fix the hopping at an intermediate, more realistic, value, and vary the Heisenberg and Kitaev interaction strengths, we find pairing tendencies only in the Néel phase. This is in contrast to prior mean-field calculations, highlighting the importance of accounting for the kinetic energy of dopants in generalized Kitaev models. Interestingly, we also find signatures of pair-density wave formation over the studied range of model parameters, namely, a periodic modulation of the charge density as well as the spin-spin and pair-pair correlations in real space. Moreover, we present a comparative study of the different correlations as a function of doping. We finally discuss the potential for experimentally observing the studied physics in quantum materials and heterostructures.

36 MATERIALS SCIENCE↗

Ultra-grain refinement creates FCC pure cobalt with high strength and high ductility

Although pure cobalt is generally known to have a hexagonal close-packed (HCP) structure at room temperature, we show that its high-temperature face-centered cubic (FCC) phase can be strongly stabilized through grain refinement, resulting in FCC pure cobalt at room temperature. Ultrafine-grained (UFG) FCC cobalt exhibits a hierarchical microstructure consisting of dense stacking fault (SF) networks in the dominant FCC grains and numerous SFs and thin FCC layers within a few HCP plates. This unique microstructure leads to a high tensile strength exceeding 1 GPa, together with a tensile elongation of over 35%, thereby surpassing the well-known strength–ductility trade-off of pure metals. In-situ synchrotron X-ray diffraction revealed that the UFG FCC cobalt exhibited a markedly enhanced deformation-induced FCC→HCP martensitic transformation, which provided sustained strain hardening through the transformation-induced plasticity (TRIP) effect. Furthermore, ultra-grain refinement dramatically suppressed premature void and crack formation, causing a transition in the fracture mode from brittle to ductile. These findings advance the fundamental understanding of the phase stability and TRIP-assisted deformation in elemental cobalt and offer new guidelines for the microstructure-driven design of high-performance cobalt-based structural alloys.

Metastability↗

The phase diagram and transport properties for hydrogen-helium fluid planets

The properties of pure hydrogen and helium are examined, taking into account metallic hydrogen, molecular hydrogen, and the molecular-metallic transition. Metallic hydrogen-helium mixtures are considered along with molecular hydrogen-helium mixtures, the total phase diagram, and minor constituents, including deuterium. The transport properties of the metallic and the molecular phase are also discussed, giving attention to electrical conductivity, thermal conductivity, viscosity, self-diffusion, interdiffusion, radiative opacity, and second-order transport coefficients.

Stevenson, D. J.↗

Design and construction of a new detector to measure ultra-low radioactive-isotope contamination of argon

Large liquid argon detectors offer one of the best avenues for the detection of galactic weakly interacting massive particles (WIMPs) via their scattering on atomic nuclei. The liquid argon target allows exquisite discrimination between nuclear and electron recoil signals via pulse-shape discrimination of the scintillation signals. Atmospheric argon (AAr), however, has a naturally occurring radioactive isotope, 39Ar, a ß emitter of cosmogenic origin. For large detectors, the atmospheric 39Ar activity poses pile-up concerns. The use of argon extracted from underground wells, deprived of 39Ar, is key to the physics potential of these experiments. The DarkSide-20k dark matter search experiment will operate a dual-phase time projection chamber with 50 tonnes of radio-pure underground argon (UAr), that was shown to be depleted of 39Ar with respect to AAr by a factor larger than 1400. Assessing the 39Ar content of the UAr during extraction is crucial for the success of DarkSide-20k, as well as for future experiments of the Global Argon Dark Matter Collaboration (GADMC). This will be carried out by the DArT in ArDM experiment, a small chamber made with extremely radio-pure materials that will be placed at the centre of the ArDM detector, in the Canfranc Underground Laboratory (LSC) in Spain. The ArDM LAr volume acts as an active veto for background radioactivity, mostly ?-rays from the ArDM detector materials and the surrounding rock. This article describes the DArT in ArDM project, including the chamber design and construction, and reviews the background required to achieve the expected performance of the detector.

Noble liquid detectors, Dark Matter detectors, Cry↗

Squeezing a Prism into a Surface: Emulating Bulk Optics with Achromatic Metasurfaces

Metasurfaces promise to replace bulky prisms and lenses with 2D surfaces, revolutionizing wavefront control with technologically significant advantages in size, weight, and planar fabrication. However, conventional implementations suffer from large chromatic aberrations and cannot sustain performance over practical bandwidths of real-world signals because of the limited phase modulation margin available in a surface. How can an infinitely thin surface generate the arbitrarily large, broadband phase delay that bulk phase accumulation can provide? Here, equivalence between bulk optics and certain multiresonant metasurfaces is demonstrated, where phase delay arises from trains of multiple resonances in the effective sheet conductivities of the surface itself instead of accumulation of propagation phase. The fundamentally required electromagnetic surface conductivities of a purely achromatic metasurface are derived and general design rules for arbitrarily broadband beam steering and lensing are obtained. Both operation in transmission and reflection can be achieved in a unified way by proper alignment of the resonances, enabling 360° directionality. The arbitrary spectral bandwidth, dual reflection/transmission operation, and complete dispensability of propagation phase constitute a major advance in the state of the art of achromatic metasurfaces for wavefront manipulation.

36 MATERIALS SCIENCE↗

Thermal Analysis of High Entropy Rare Earth Oxides

Phase transformations in multicomponent rare earth sesquioxides were studied by splat quenching from the melt, high temperature differential thermal analysis and synchrotron X-ray diffraction on laser-heated samples. Three compositions were prepared by the solution combustion method: (La,Sm,Dy,Er,RE) 2 O 3 , where all oxides are in equimolar ratios and RE is Nd or Gd or Y. After annealing at 800 °C, all powders contained mainly a phase of C-type bixbyite structure. After laser melting, all samples were quenched in a single-phase monoclinic B-type structure. Thermal analysis indicated three reversible phase transitions in the range 1900–2400 °C, assigned as transformations into A, H, and X rare earth sesquioxides structure types. Unit cell volumes and volume changes on C-B, B-A, and H-X transformations were measured by X-ray diffraction and consistent with the trend in pure rare earth sesquioxides. The formation of single-phase solid solutions was predicted by Calphad calculations. The melting point was determined for the (La,Sm,Dy,Er,Nd) 2 O 3 sample as 2456 ± 12 °C, which is higher than for any of constituent oxides. An increase in melting temperature is probably related to nonideal mixing in the solid and/or the melt and prompts future investigation of the liquidus surface in Sm 2 O 3 -Dy 2 O 3 , Sm 2 O 3 -Er 2 O 3 , and Dy 2 O 3 -Er 2 O 3 systems.

36 MATERIALS SCIENCE↗

Primordial stellar evolution - The pre-main-sequence phase

The quasi-static contraction of primordial stars composed of pure hydrogen and helium gas is studied by following numerically the evolution of a star of five solar masses from the end of protostellar accretion to the onset of hydrogen burning. Although the protostellar core of this mass is radiatively stable and undergoing nonhomologous contraction, its large surface area and luminosity force the star to a partially convective, homologously contracting state within only 100 yr. Deuterium later ignites at an off-center temperature maximum but fails to produce interior convection. The star follows a conventional premain sequence track in the HR diagram, reaching the ZAMS after 1.2 million yr, with a luminosity of 880 solar luminosities and a radius of 1.2 solar radii.

Stahler, S. W.↗

The emissivities of liquid metals at their fusion temperatures

A survey of the literature through 1969 shows an almost total lack of experimental emissivity data for metals in the liquid state. The emissivities for several transition metals and various other metals and compounds in the liquid state at their fusion temperatures have been determined. The technique used involves electromagnetic levitation-induction heating of the materials in an inert atmosphere. The brightness temperature of the liquid phase of the material is measured as the material is heated through fusion. Given a reliable value of the fusion temperature, which is available for most pure substances, one may readily calculate an emissivity for the liquid phase at the fusion temperatures. Even in cases where melting points are poorly known, the brightness temperatures are unique parameters, independent of the temperature scale and measured for a chemically defined system at a fixed point. Better emissivities may be recalculated as better melting point data become available.

Bonnell, D. W.↗

The emissivities of liquid metals at their fusion temperatures.

The emissivities for several transition metals and various other metals and compounds in the liquid state at their fusion temperatures have been determined in this laboratory. The technique used involves electromagnetic levitation-induction heating of the materials in an inert atmosphere. The brightness temperature of the liquid phase of the material is measured as the material is heated through fusion. Given a reliable value of the fusion temperature, which is available for most pure substances, one may readily calculate an emissivity for the liquid phase at the fusion temperature. Even in cases where melting points are poorly known, the brightness temperatures are unique parameters, independent of the temperature scale and measured for a chemically defined system at a fixed point.

Bonnell, D. W.↗

Impact of particle loading and phase coupling on gas–solid flow dynamics: A case study of a two-phase, gas–solid flow in an annular pipe

The present study is devoted to a two-phase, gas–solid flow in an annular pipe (hollow cylinder) at an elevated pressure of 15 bars and moderate Reynolds number of circa 6000. The influence of the particle loading, the interaction between the phases, and turbulence dispersion on the flow dynamics is systematically studied by means of computational fluid dynamics simulations, employing the Ansys FLUENT commercial package. The cases with a particle volumetric fraction of 1.2% are referred to as “high particle loading,” and those with 0.13% are denoted as “low particle loading.” The following cases are investigated: (1) pure gas flow; (2) low particle loading two-phase flow with one-way coupling and with turbulence dispersion; (3) low particle loading two-phase flow with two-way coupling but without turbulence dispersion; (4) low particle loading two-phase flow with two-way coupling and with turbulence dispersion; (5) high particle loading two-phase flow with one-way coupling and with turbulence dispersion; (6) high particle loading two-phase flow with two-way coupling but without turbulence dispersion; and (7) high particle loading two-phase flow with two-way coupling and with turbulence dispersion. Additionally, the boundary layer is found to grow without fluctuations of the turbulent kinetic energy (TKE) for cases 1, 2, and 5. For case 4, the TKE fluctuations have been identified, although they appear to be less substantial than those in cases 6 and 7. The authors attribute the semi-chaotic nature of the TKE fluctuations to the particle loading and two-way coupling. In addition, the onset and development of the flow instability have been observed at a random axial distance in cases 4, 6, and 7. Such instability is also attributed to the two-way coupling with turbulence dispersion in the flow. It is concluded that the particle loading, one-way, or two-way coupling between the phases, and the turbulence dispersion models significantly influence the development of the flow dynamics with the same inlet and boundary conditions. Consequently, it is not a trivial question, which result a user should trust. The present computational results inspire to perform verification as well as experimental validation of the simulations, so the simulation results can subsequently be used with confidence for design analysis.

42 ENGINEERING↗

Computational materials assessment of the D/Li-stripping neutron source as a prototypical facility for fusion materials testing

As the US fusion materials community awaits the selection and design of a fusion prototypical neutron source (FPNS), a risk reduction exercise has been conducted to (i) provide an updated materials performance evaluation using state-of-the-art computational materials modeling, (ii) expand on legacy analysis based on pure Fe to other relevant fusion structural materials types, and (iii) ensure that materials response under FPNS operational conditions is consistent with referential fusion reactor conditions. The current paper describes the efforts undertaken to assemble a comprehensive computational methodology that includes neutronics, primary damage calculations, atomistic simulations of displacement cascades, chemical inventory evolution calculations, and a computational thermodynamic analysis of emerging phases during irradiation. Our work extends existing studies in pure Fe to reduced-activation ferritic/martensitic steels, tungsten, silicon carbide, and vanadium alloys. We focus on the single-beam deuteron/lithium-stripping neutron source behind the IFMIF-DONES concept, which we assess against ITER, two DEMO designs, and an ideal pure 14-MeV flux. Our analysis indicates that, within standard uncertainties inherent to the models employed, the DONES concept adequately captures fusion conditions in the four materials analyzed. Our work is intended as a comprehensive irradiation damage analysis of fusion-representative neutron sources, to be used for further neutron source evaluation and fusion facility operation.

Marian, Jaime [Univ. of California, Los Angeles, C↗

Structural origin of recovered ferroelectricity in BaTi O 3 nanoparticles

Nanoscale BaTiO 3 particles (≈10 nm) prepared by ball-milling a mixture of oleic acid and heptane have been reported to have an electric polarization several times larger than that for bulk BaTiO 3 . In this work, detailed local, intermediate, and long-range structural studies are combined with spectroscopic measurements to develop a model structure of these materials. The X-ray spectroscopic measurements reveal large Ti off-centering as the key factor producing the large spontaneous polarization in the nanoparticles. Temperature-dependent lattice parameter changes reveal the sharpening of the structural phase transitions in these BaTiO 3 nanoparticles compared to the pure nanoparticle systems. In conclusion, sharp crystalline-type peaks in the barium oleate Raman spectra suggest that this component in the composite core-shell matrix, a product of mechanochemical synthesis, stabilizes an enhanced polar structural phase of the BaTiO 3 core nanoparticles.

36 MATERIALS SCIENCE↗

Quantum Composites with Charge-Density-Wave Fillers

Here, a unique class of advanced materials—quantum composites based on polymers with fillers composed of a van der Waals quantum material that reveals multiple charge-density-wave quantum condensate phases—is demonstrated. Materials that exhibit quantum phenomena are typically crystalline, pure, and have few defects because disorder destroys the coherence of the electrons and phonons, leading to collapse of the quantum states. The macroscopic charge-density-wave phases of filler particles after multiple composite processing steps are successfully preserved in this work. The prepared composites display strong charge-density-wave phenomena even above room temperature. The dielectric constant experiences more than two orders of magnitude enhancement while the material maintains its electrically insulating properties, opening a venue for advanced applications in energy storage and electronics. The results present a conceptually different approach for engineering the properties of materials, extending the application domain for van der Waals materials.

36 MATERIALS SCIENCE↗

Pure quark and gluon observables in collinear drop

We construct a class of pure quark and gluon observables by using the collinear drop grooming technique. The construction is based on linear combinations of multiple cumulative distributions of the jet mass in collinear drop, whose specific weights are fully predicted perturbatively. This yields observables which obtain their values purely from quarks (or purely from gluons) in a wide region of phase space. We demonstrate this by showing that these observables are effective in two phase space regions, one dominated by perturbative resummation and one dominated by nonperturbative effects. The nonperturbative effects are included using shape functions which only appear as a common factor in the linear combinations constructed. We test this construction using a numerical analysis with next-to-leading logarithmic resummation and various shape function models, as well as analyzing these observables with PYTHIA and VINCIA. Choices for the collinear drop parameters are optimized for experimental use.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗