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At least 325 records · Page 18

NOx mediated formation of ε – UO 3 during thermal decomposition of uranyl nitrate hexahydrate under static air conditions

The thermal decomposition of uranyl nitrate hexahydrate in air at temperatures of 650 – 800 °C is expected to yield α – U 3 O 8 through intermediate UO 3 phases. Here, n this study, Raman spectroscopy complimented by powder X-ray diffraction revealed the unexpected formation of ε – UO 3 as an accompanying phase during thermal decomposition of UNH at 700 °C under static air conditions. Experiments demonstrated that ε – UO 3 does not form during the initial ramp up stage nor during the high temperature heating period; but instead forms during the cooling stage between 250 – 400 °C. Additional experiments revealed that UNH initially decomposes through an amorphous UO 3 intermediate prior to α – U 3 O 8 formation. Attempts to bypass the U 3 O 8 precursor in the formation of ε – UO 3 were unsuccessful, supporting the necessity of U 3 O 8 (α – U 3 O 8 in this study) in the formation of ε – UO 3 . The observed phase evolution is proposed to result from the NOx species generated during UNH thermal decomposition, which create localized oxidizing conditions within the furnace under static air conditions. Furthermore, a predominantly phase pure ε – UO 3 was synthesized under static air conditions through the addition of an extra plateau at 250 °C during the cooling step. These findings demonstrate the importance of gas-phase chemistry and cooling conditions in uranium oxide phase evolution and provide additional insight into ε – UO 3 formation pathways.

Epsilon uranium trioxide↗

Iron precipitation under controlled oxygen flow: Mineralogical implications for BIF precursors in the Archean ocean

Banded iron formation (BIF) deposition in the Archean ocean is thought to have been initiated by the oxidation of dissolved iron into ferric primary precursor phases that descended through the water column and were deposited on the seafloor. Effective interpretation of the trace element and isotopic composition of BIFs in the geologic record requires an understanding of the identity and longevity of those precursor phases. Temporal and spatial variation in oxidant concentration and ocean chemistry may have driven precursor mineralogy. Furthermore, precursor phases may undergo transitions during descent and burial. This experimental study follows the evolution of iron mineralogy, speciation, and redox state during the precipitation of iron under variable oxygen fluxes and in fluids containing different iron-complexing anions (chloride, sulfate, and phosphate). Additionally, suspensions collected after incomplete oxidation were anoxically aged to simulate changes to precursor mineralogy during descent below the seawater redoxcline. Results from X-ray diffraction, sequential dissolution, colorimetric determination of Fe redox state, and Fe K-edge X-ray absorption fine structure spectroscopy showed that under all experimental conditions, intermediate precipitates collected before complete iron uptake contained mineralized ferrous iron. Purely ferric mineral assemblages were not observed until iron was removed from solution. In low-oxygen experiments, intermediate precipitates contained phases with stoichiometric Fe 2+ , including magnetite, vivianite, and green rust (GR). Chloride green rust (GR1) had more ferric iron than sulfate green rust (GR2) and more readily transitioned to magnetite via disproportionation. GR2 was stable over a broader range of iron uptake; magnetite appeared mainly as an additional oxidation product in sulfate solution. In high oxygen experiments, mineralized ferrous iron occurred in amorphous phases or as a non-stoichiometric component in ferric oxides; final ferric assemblages were less crystalline than in low-oxygen equivalents. Low concentrations of phosphate increased the total iron oxidation rate, but also increased the ferrous content of intermediate precipitates. The incorporation of phosphate stabilized GR2 and facilitated GR2 precipitation over a larger range of iron uptake. In higher concentrations of phosphate, vivianite and poorly crystalline ferric hydroxides formed in place of GR. Here, these findings suggest that over a range of possible ocean chemistries, mixed-valence phases may have been short lived but relevant precursors to BIF. Additionally, anionic chemistry and oxidant concentration are shown to influence the crystallinity and chemical resistivity of final ferric assemblages, affecting their reactivity during later anoxic burial.

58 GEOSCIENCES↗

Bismuth-Based Perovskite-Inspired Solar Cells: In Situ Diagnostics Reveal Similarities and Differences in the Film Formation of Bismuth- and Lead-Based Films

Organic–inorganic lead-based halide perovskite compounds currently yield thin film solar cells with a power conversion efficiency (PCE) of >23%. However, replacing the lead with less-toxic elements while maintaining a high PCE remains a challenge. For this reason, there has been significant effort to develop Pb-free compounds, including methylammonium bismuth iodide (MA 3 Bi 2 I 9 ), but such systems severely underperform when compared with the prototypical Pb-based methylammonium lead iodide (MAPbI 3 ). For the latter, it is known that lead complexes with polar solvents, such as dimethyl sulfoxide (DMSO) and dimethylformamide (DMF), to form iodoplumbates which can co-crystallize into solvated phases. Herein, the solidification and growth behaviors of Bi- and Pb-based films is investigated using multi-probe in situ characterization methods. It is shown that the Bi-based compound crystallizes directly and rapidly into a textured polycrystalline microstructure from a precursor solution without evolving through intermediate crystalline solvated phases, in contrast to MAPbI 3 . This solidification process produces isolated crystals and challenges the growth of continuous and crystalline films required for solar cells. Further, it is revealed that solvent engineering with antisolvent dripping is crucial to enable the formation of continuous polycrystalline films of MA 3 Bi 2 I 9 and functional solar cells thereof.

36 MATERIALS SCIENCE↗

Ultrafast nonlinear absorption of Haldane model quantum dots

We study theoretically the nonlinear absorbance of Haldane model quantum dots (QDs) placed in the field of an ultrashort and strong optical pulse. The absorbance strongly depends on the frequency of the pulse. When the frequency of the pulse is much less than the QD bandgap, the absorbance shows strong dependence on the pulse amplitude and, as a function of an internal phase of the Haldane model, the absorbance has maxima at intermediate values of the phase. When the frequency of the pulse becomes closer to, but still less than, the bandgap, the absorbance has a weak dependence on the pulse amplitude and, as a function of the internal phase, it has a maximum at the phase of 900 when the QD bandgap also has the smallest value. Furthermore, nonlinear electron dynamics in such QD systems changes from almost reversible one at small pulse frequencies to highly irreversible dynamics at large frequencies of the pulse.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Impact of high-power impulse magnetron sputtering pulse width on the nucleation, crystallization, microstructure, and ferroelectric properties of hafnium oxide thin films

The impact of the high-power impulse magnetron sputtering (HiPIMS) pulse width on the crystallization, microstructure, and ferroelectric properties of undoped HfO 2 films is investigated. HfO 2 films were sputtered from a hafnium metal target in an Ar/O 2 atmosphere, varying the instantaneous power density by changing the HiPIMS pulse width with fixed time-averaged power and pulse frequency. The pulse width is shown to affect the ion-to-neutral ratio in the depositing species with the shortest pulse durations leading to the highest ion fraction. In situ x-ray diffraction measurements during crystallization demonstrate that the HiPIMS pulse width impacts nucleation and phase formation, with an intermediate pulse width of 110 μ s stabilizing the ferroelectric phase over the widest temperature range. Although the pulse width impacts the grain size with the lowest pulse width resulting in the largest grain size, the grain size does not strongly correlate with the phase content or ferroelectric behavior in these films. In conclusion, these results suggest that precise control over the energetics of the depositing species may be beneficial for forming the ferroelectric phase in this material.

36 MATERIALS SCIENCE↗

Peculiarities of Phase Formation in TbBO{sub 3} during Isothermal Annealing

Detailed X-ray studies of changes in the structure of terbium orthoborate TbBO{sub 3} in the course of successive high-temperature isothermal annealing of the initial mixture in the form of an amorphous precursor and in the form of a homogenized mixture of microcrystalline Tb{sub 7}O{sub 12} and B{sub 2}O{sub 3} powders have been carried out. It is shown that the formation of TbBO{sub 3} crystals in both cases occurs through the formation of intermediate two-phase states. Particularly, the triclinic high-temperature ν-TbBO{sub 3} phase is formed already at the first crystallization stages (about 600°C) almost simultaneously with the equilibrium vaterite modification of TbBO{sub 3} (sp. gr. P63/mmc) during low-temperature annealing of an amorphous precursor, which transforms into the vaterite modification at an annealing temperature of 850°C. The phase of monoclinic terbium trioxoborate TbB{sub 3}O{sub 6} is formed at the first stages of phase formation (about 800°C) almost simultaneously with the vaterite phase when the feedstock is annealed in the form of a homogenized mixture of microcrystalline Tb{sub 7}O{sub 12} and B{sub 2}O{sub 3} powders. It also transforms into the vaterite modification at an annealing temperature of 950°, which is preserved up to the highest annealing temperatures in the experiment (1200°C). A hypothetical explanation of the formation of such two-phase states during low-temperature annealing of the feedstock and their disappearance at higher annealing temperatures is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Reentrant phase behavior and coexistence in asymmetric block copolymer electrolytes

It is known that the addition of salts to symmetric block copolymers leads to stabilization of ordered phases and an increase in domain spacing; both trends are consistent with an increase in the effective Flory-Huggins interaction parameter between the blocks, χ. In this work, we show that the addition of salt to a disordered asymmetric block copolymer first leads to the formation of coexisting ordered phases which give way to a reentrant disordered phase at a higher salt concentration. The coexisting phases are both body centered cubic (BCC) with different domain spacings, stabilized by partitioning of the salt. Further increase in salt concentration results in yet another disorder-to-order transition; hexagonally packed cylinders are obtained in the high salt concentration limit. The coexisting phases formed at intermediate salt concentration, elucidated by electron tomography, showed the absence of macroscopic regions with distinct BCC lattices. A different asymmetric block copolymer with composition in the vicinity of the sample described above only showed only a single disorder-to-order transition. However, the dependence of domain spacing on salt concentration was distinctly non-monotonic, and similar to that of the sample with the reentrant phase behavior. This dependence appears to be an announcement of reentrant phase transitions in asymmetric block copolymer electrolytes. These results cannot be mapped on to the traditional theory of block copolymer electrolyte self-assembly based on an effective χ.

36 MATERIALS SCIENCE↗

Coupling Ambient Pressure X-ray Photoelectron Spectroscopy with Density Functional Theory to Study Complex Surface Chemistry and Catalysis

Ambient pressure X-ray photoelectron spectroscopy (APXPS) experiments narrow the pressure and materials gaps between UHV surface science experiments and applications. Upon closing these gaps, ambiguity can enter the analysis of the spectra due to overlapping peaks from different elements or functional groups of both the sample and the gas phase. Additionally, reaction intermediates and mechanisms are often inaccessible from interpretation of APXPS data alone. In many cases, these issues can be overcome with the aid of density functional theory (DFT) calculations. Here, we outline our process of combining DFT calculations with APXPS experiments by describing our recent investigations of the adsorption of dimethyl methylphosphonate (DMMP) on MoO3 and CuO. We begin by showing the importance of the characterization of the isolated gas phase molecule before adsorption onto a surface. In particular, strong agreement between theory and experiment helps identify plausible decomposition pathways of the isolated molecule and provides a baseline for interpretation of spectra showing evidence of DMMP interaction with surfaces. The intact adsorption of DMMP on MoO3 offers an illustration of how moving beyond pristine single crystalline surfaces in calculations can enable better modeling of experimental trends that result from surface defects. Studies of DMMP adsorption on CuO exemplify the powerful synergy of APXPS combined with DFT for elucidation of complex reaction mechanisms on surfaces.

Chemistry↗

Framework for phase transitions between the Maxwell and Gibbs constructions at finite temperature

The characteristics of the hadron-to-quark first-order phase transition differ depending on whether charge neutrality is locally or globally fulfilled. In 𝛽-equilibrated matter, these two possibilities correspond to the Maxwell and Gibbs constructions. Recently, we presented a new framework in which a continuously varying parameter allows one to describe a first-order phase transition in intermediate scenarios to the two extremes of fully local and fully global charge neutrality. In this work, we extend the previous framework to finite temperatures and out-of-𝛽 equilibrium conditions, making it available for simulations of core-collapse supernovae and binary neutron star mergers. We investigate its impact on key thermodynamic quantities across a range of baryon densities, temperatures, and electron fractions. We find that when matter is not in 𝛽 equilibrium, the pressure in the mixed phase is not constant even for the case of fully local charge neutrality. Moreover, we compute the thermal index using three different approaches, demonstrating that the finite-temperature extension of an equation of state using a constant thermal index can be ill defined when applied to the mixed phase.

QCD phase transitions↗

Phase noise in pulsed Doppler lidar and limitations on achievable single-shot velocity accuracy

The smaller sampling volumes afforded by Doppler lidars compared to radars allows for spatial resolutions at and below some sheer and turbulence wind structure scale sizes. This has brought new emphasis on achieving the optimum product of wind velocity and range resolutions. Several recent studies have considered the effects of amplitude noise, reduction algorithms, and possible hardware related signal artifacts on obtainable velocity accuracy. We discuss here the limitation on this accuracy resulting from the incoherent nature and finite temporal extent of backscatter from aerosols. For a lidar return from a hard (or slab) target, the phase of the intermediate frequency (IF) signal is random and the total return energy fluctuates from shot to shot due to speckle; however, the offset from the transmitted frequency is determinable with an accuracy subject only to instrumental effects and the signal to noise ratio (SNR), the noise being determined by the LO power in the shot noise limited regime. This is not the case for a return from a media extending over a range on the order of or greater than the spatial extent of the transmitted pulse, such as from atmospheric aerosols. In this case, the phase of the IF signal will exhibit a temporal random walk like behavior. It will be uncorrelated over times greater than the pulse duration as the transmitted pulse samples non-overlapping volumes of scattering centers. Frequency analysis of the IF signal in a window similar to the transmitted pulse envelope will therefore show shot-to-shot frequency deviations on the order of the inverse pulse duration reflecting the random phase rate variations. Like speckle, these deviations arise from the incoherent nature of the scattering process and diminish if the IF signal is averaged over times greater than a single range resolution cell (here the pulse duration). Apart from limiting the high SNR performance of a Doppler lidar, this shot-to-shot variance in velocity estimates has a practical impact on lidar design parameters. In high SNR operation, for example, a lidar's efficiency in obtaining mean wind measurements is determined by its repetition rate and not pulse energy or average power. In addition, this variance puts a practical limit on the shot-to-shot hard target performance required of a lidar.

Mcnicholl, P.↗

High-Throughput Nanoindentation Mapping of Additively Manufactured T91 Steel

Here, this work aims to adapt nanoindentation mapping combined with a k-means algorithm as a high-throughput technique to study the nano-scale spatial changes in mechanical properties for a heterogeneous material. This technique can also classify the individual data points based on their properties. Hundreds to thousands of indents were performed on additively manufactured T91 at room temperature, 300°C, 400°C, and 500°C across a square area with a side length of 120 μm to 400 μm. From this data, the hardness and reduced modulus at each point could be calculated and mapped. Using k-means clustering, we were able to arrange the data into three or four clusters corresponding roughly to the ferritic and martensitic phases as well as one or two intermediate clusters sampling both the phases. The hardness of these two phases appears to be quite stable as a function of temperature. Nanoindentation mapping and the k-means algorithm can therefore be used to rapidly assess the feasibility of heterogeneous materials under extreme conditions, such as nuclear reactor steels.

36 MATERIALS SCIENCE↗

Chiral spin liquid with spinon Fermi surfaces in the spin-$\frac{1}{2}$ triangular Heisenberg model

Here, we study the interplay of competing interactions in spin-$\frac{1}{2}$ triangular Heisenberg model through tuning the first- ($J_1$), second- ($J_2$), and third-neighbor ($J_ 3$) couplings. Based on a large-scale density-matrix renormalization group calculation, we identify a quantum phase diagram of the system and discover a gapless chiral spin-liquid (CSL) phase in the intermediate $J_2$ and $J_ 3$ regime. This CSL state spontaneously breaks time-reversal symmetry with finite scalar chiral order, and it has gapless excitations implied by a vanishing spin triplet gap and a finite central charge on the cylinder. Moreover, the central charge grows rapidly with the cylinder circumference, indicating emergent spinon Fermi surfaces. To understand the numerical results we propose a parton mean-field spin-liquid state, the U (1) staggered flux state, which breaks time-reversal symmetry with chiral edge modes by adding a Chern insulator mass to Dirac spinons in the U (1) Dirac spin liquid. This state also breaks lattice rotational symmetries and possesses two spinon Fermi surfaces driven by nonzero $J_2$ and $J_3$, which naturally explains the numerical results. This realizes an example of a gapless CSL state with coexisting spinon Fermi surfaces and chiral edge states, demonstrating the rich family of interesting quantum phases emergent from competing interactions in triangular-lattice magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A reexamination of early numerical simulations of planetary accretion

The intermediate stage of protoplanetary accretion, where sub-km sized bodies accrete in 500-1000 km diameter bodies, is critical in determining the character of subsequent evolution. Greenberg et al. discovered that, at least through the formation of 500 km planetary embryos, the small particle dominate the population and control the velocity distribution, keeping velocities much smaller and setting up the possibility of runaway accretion, where the largest body is able to accumulate quickly a much greater mass and separate itself from the continuum of the size distribution. However, some controversy remains as to the exact methods used by Greenberg et al. I reviewed that planet formation model in detail to address these criticisms and better explain the algorithm used in the study. In particular, the algorithms for mutual velocity stirring among planetesimals and mass shifting between adjacent diameter bins are rederived in detail. I also examined the likelihood of artificial acceleration of the runaway growth phase of the intermediate stage of planetesimal formation.

Kolvoord, R. A.↗

Solvent Determines the Formation Pathway in Sol–Gel Synthesized Disordered Rock Salt Material for Lithium Ion Battery Application

The increasing demand for lithium-ion batteries with high capacity and cycling stability, in combination with the scarcity of cobalt and nickel, has led to significant efforts to develop new cathode materials based on earth-abundant transition metals. Mn- and Ti-based disordered rock salt (DRX) cathodes are promising candidates fulfilling these requirements. However, their large-scale fabrication can be energy- and time-intensive using traditional fabrication methods, e.g., solid-state synthesis. The present study showcases sol-gel synthesis as an alternative method with control over the crystallization pathway through solvent choice. Dimethylformamide (DMF) aids the homogenization of the transition metals during early crystallization stages and formation of Li2TiO3 and LiMn2O4 intermediates before the DRX phase is formed. In contrast, 2-methoxyethanol (2-ME) shows transition metal segregation and formation of an additional transition metal intermediate (Ti2MnO4) while not resulting in phase-pure DRX material after calcination. Coin cells prepared with DMF-material yield higher capacity and cycling stability compared with 2-ME material.

Kodalle, Tim↗

Amplitude analysis and branching fraction measurement of the decay $D_s^{+}$ → $π^+π^0π^0$

Using a data set corresponding to an integrated luminosity of 6.32 fb –1 recorded by the BESIII detector at center-of-mass energies between 4.178 and 4.226 GeV, an amplitude analysis of the decay $D_s^{+}$ → $π^+π^0π^0$ is performed, and the relative fractions and phases of different intermediate processes are determined. The absolute branching fraction of the decay $D_s^{+}$ → $π^+π^0π^0$ is measured to be (0.50 ± 0.04 stat ± 0.02 syst )%. The absolute branching fraction of the intermediate process $D_s^{+}$ → $f_o$(980)$π^+$, $f_o$(980) → $π^oπ^o$ is determined to be (0.28 ± 0.04 stat ± 0.04 syst )%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Amplitude analysis and branching fraction measurement of $D_s^+$ →$K^–K^+π^+π^+π^–$

Using $e^+e^–$ annihilation data corresponding to a total integrated luminosity of 6.32 fb –1 collected at the center-of-mass energies between 4.178 and 4.226 GeV with the BESIII detector, we perform an amplitude analysis of the decay $D_s^+$ →$K^–K^+π^+π^+π^–$ and determine the relative fractions and phases of different intermediate processes. Absolute branching fraction of $D_s^+$ →$K^–K^+π^+π^+π^–$ decay is measured to be (6.60 ± 0.47 stat. ± 0.38 syst. ) x 10 –3 . The dominant intermediate process is $D_s^+$ → $a_1$(1260) + $\phi, \phi$ → $K^–K^+ a_1$(1260) + → $ρπ^+$, $ρ → π^+π^–$, with a branching fraction of (5.15 ± 0.41 stat. ± 0.32 syst. ) x 10 –3 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Amplitude analysis and branching fraction measurement of the decay $\mathrm{D}_s^+$ → $\mathrm{K}^+π^+π^-π^0$

The singly Cabibbo-suppressed decay D$^+_s$ → K + π + π - π 0 is observed by using a data set corresponding to an integrated luminosity of 6.32 fb -1 recorded by the BESIII detector at the centre-of-mass energies between 4.178 and 4.226 GeV. The first amplitude analysis of D$^+_s$ → K + π + π - π 0 reveals the sub-structures in this decay and determines the fractions and relative phases of different intermediate processes. The dominant intermediate process is D$^+_s$ → K *0 ρ + , with a fit fraction of (40.5 ± 2.8 stat. ± 1.5 syst. )%. With the detection efficiency based on our amplitude analysis, the absolute branching fraction for D$^+_s$ → K + π + π - π 0 is measured to be (9.75 ± 0.54 stat. ± 0.17 syst. ) x 10 -3 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Amplitude analysis and branching fraction measurement of the decay D+ → ${\textrm{K}}_{\textrm{S}}^0$π + π 0 π 0

Using 2.93 fb-1 of e+e- collision data collected with the BESIII detector at the center-of-mass energy 3.773 GeV, we perform the first amplitude analysis of the decay D+ → ${K}^0_S$π + π 0 π 0 and determine the relative magnitudes and phases of different intermediate processes. The absolute branching fraction of D+ → ${K}^0_S$π + π 0 π 0 is measured to be (2.888 ± 0.058 stat. ± 0.069 syst. )%. The dominant intermediate processes are D+ → ${K}^0_S$a 1 (1260) + (→ ρ + π 0 ) and D+ → $\overline{K}$*0 ρ +, with branching fractions of (8.66 ± 1.04 stat. ± 1.39 syst. ) × 10 -3 and (9.70 ± 0.81 stat. ± 0.53 syst. ) × 10 -3 , respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗