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In this paper we propose an algebraic formulation of group field theory and consider non-Fock representations based on coherent states. We show that we can construct representations with an infinite number of degrees of freedom on compact manifolds. We also show that these representations break translation symmetry. Since such representations can be regarded as quantum gravitational systems with an infinite number of fundamental pre-geometric building blocks, they may be more suitable for the description of effective geometrical phases of the theory.
Big data have become a critically enabling component of emerging mathematical methods aimed at the automated discovery of dynamical systems, where first principles modeling may be intractable. However, in many engineering systems, abrupt changes must be rapidly characterized based on limited, incomplete, and noisy data. Many leading automated learning techniques rely on unrealistically large data sets, and it is unclear how to leverage prior knowledge effectively to re-identify a model after an abrupt change. In this work, we propose a conceptual framework to recover parsimonious models of a system in response to abrupt changes in the low-data limit. First, the abrupt change is detected by comparing the estimated Lyapunov time of the data with the model prediction. Next, we apply the sparse identification of nonlinear dynamics (SINDy) regression to update a previously identified model with the fewest changes, either by addition, deletion, or modification of existing model terms. We demonstrate this sparse model recovery on several examples for abrupt system change detection in periodic and chaotic dynamical systems. Our examples show that sparse updates to a previously identified model perform better with less data, have lower runtime complexity, and are less sensitive to noise than identifying an entirely new model. The proposed abrupt-SINDy architecture provides a new paradigm for the rapid and efficient recovery of a system model after abrupt changes.
During the Ring Grazing orbits near the end of Cassini mission, the spacecraft crossed the equatorial plane near the orbit of Janus/Epimetheus (similar to 2.5 Rs). This region is populated with dust particles that can be detected by the Radio and Plasma Wave Science (RPWS) instrument via an electric field antenna signal. Analysis of the voltage waveforms recorded on the RPWS antennas provides estimations of the density and size distribution of the dust particles. Measured RPWS profiles, fitted with Lorentzian functions, are shown to be mostly consistent with the Cosmic Dust Analyzer, the dedicated dust instrument on board Cassini. The thickness of the dusty ring varies between 600 and 1,000 km. The peak location shifts north and south within 100 km of the ring plane, likely a function of the precession phase of Janus orbit.
Random multi-hopper model
(2018)
We develop a mathematical model considering a random walker with long-range hops on arbitrary graphs. The random multi-hopper can jump to any node of the graph from an initial position, with a probability that decays as a function of the shortest-path distance between the two nodes in the graph. We consider here two decaying functions in the form of Laplace and Mellin transforms of the shortest-path distances. We prove that when the parameters of these transforms approach zero asymptotically, the hitting time in the multi-hopper approaches the minimum possible value for a normal random walker. We show by computational experiments that the multi-hopper explores a graph with clusters or skewed degree distributions more efficiently than a normal random walker. We provide computational evidences of the advantages of the random multi-hopper model with respect to the normal random walk by studying deterministic, random and real-world networks.
Ground ice and sedimentary records of a pingo exposure reveal insights into Holocene permafrost, landscape and climate dynamics. Early to mid-Holocene thermokarst lake deposits contain rich floral and faunal paleoassemblages, which indicate lake shrinkage and decreasing summer temperatures (chironomid-based T-July) from 10.5 to 3.5 cal kyr BP with the warmest period between 10.5 and 8 cal kyr BP. Talik refreezing and pingo growth started about 3.5 cal kyr BP after disappearance of the lake. The isotopic composition of the pingo ice (delta O-18 - 17.1 +/- 0.6 parts per thousand, delta D -144.5 +/- 3.4 parts per thousand, slope 5.85, deuterium excess -7.7 +/- 1.5 parts per thousand) point to the initial stage of closed-system freezing captured in the record. A differing isotopic composition within the massive ice body was found (delta O-18 - 21.3 +/- 1.4 parts per thousand, delta D -165 +/- 11.5 parts per thousand, slope 8.13, deuterium excess 4.9 +/- 3.2 parts per thousand), probably related to the infill of dilation cracks by surface water with quasi-meteoric signature. Currently inactive syngenetic ice wedges formed in the thermokarst basin after lake drainage. The pingo preserves traces of permafrost response to climate variations in terms of ground-ice degradation (thermokarst) during the early and mid-Holocene, and aggradation (wedge-ice and pingo-ice growth) during the late Holocene.
In this paper, we investigate HNCO by resonant and nonresonant Auger electron spectroscopy at the K-edges of carbon, nitrogen, and oxygen, employing soft X-ray synchrotron radiation. In comparison with the isosteric but linear CO2 molecule, spectra of the bent HNCO molecule are similar but more complex due to its reduced symmetry, wherein the degeneracy of the π-orbitals is lifted. Resonant Auger electron spectra are presented at different photon energies over the first core-excited 1s → 10a′ resonance. All Auger electron spectra are assigned based on ab initio configuration interaction computations combined with the one-center approximation for Auger intensities and moment theory to consider vibrational motion. The calculated spectra were scaled by a newly introduced energy scaling factor, and generally, good agreement is found between experiment and theory for normal as well as resonant Auger electron spectra. A comparison of resonant Auger spectra with nonresonant Auger structures shows a slight broadening as well as a shift of the former spectra between −8 and −9 eV due to the spectating electron. Since HNCO is a small molecule and contains the four most abundant atoms of organic molecules, the reported Auger electron decay spectra will provide a benchmark for further theoretical approaches in the computation of core electron spectra.
We develop an axisymmetric diffusion model to describe radial density profiles in the vicinity of tiny moons embedded in planetary rings. Our diffusion model accounts for the gravitational scattering of the ring particles by an embedded moon and for the viscous diffusion of the ring matter back into the gap. With test particle simulations, we show that the scattering of the ring particles passing the moon is larger for small impact parameters than estimated by Goldreich & Tremaine and Namouni. This is significant for modeling the Keeler gap. We apply our model to the gaps of the moons Pan and Daphnis embedded in the outer A ring of Saturn with the aim to estimate the shear viscosity of the ring in the vicinity of the Encke and Keeler gap. In addition, we analyze whether tiny icy moons whose dimensions lie below Cassini's resolution capabilities would be able to explain the gap structure of the C ring and the Cassini division.
The influence of winter and summer land-sea surface thermal contrast on blocking for 1948-2013 is investigated using observations and the coupled model intercomparison project outputs. The land-sea index (LSI) is defined to measure the changes of zonal asymmetric thermal forcing under global warming. The summer LSI shows a slower increasing trend than winter during this period. For the positive of summer LSI, the EP flux convergence induced by the land-sea thermal forcing in the high latitude becomes weaker than normal, which induces positive anomaly of zonal-mean westerly and double-jet structure. Based on the quasiresonance amplification mechanism, the narrow and reduced westerly tunnel between two jet centers provides a favor environment for more frequent blocking. Composite analysis demonstrates that summer blocking shows an increasing trend of event numbers and a decreasing trend of durations. The numbers of the short-lived blocking persisting for 5-9 days significantly increases and the numbers of the long-lived blocking persisting for longer than 10 days has a weak increase than that in negative phase of summer LSI. The increasing transient wave activities induced by summer LSI is responsible for the decreasing duration of blockings. The increasing blocking due to summer LSI can further strengthen the continent warming and increase the summer LSI, which forms a positive feedback. The opposite dynamical effect of LSI on summer and winter blocking are discussed and found that the LSI-blocking negative feedback partially reduces the influence of the above positive feedback and induce the weak summer warming rate.
The prototypical photoinduced dissociation of Fe(CO)(5) in the gas phase is used to test time-resolved x-ray photoelectron spectroscopy for studying photochemical reactions. Upon one-photon excitation at 266 nm, Fe(CO)(5) successively dissociates to Fe(CO)(4) and Fe(CO)(3) along a pathway where both fragments retain the singlet multiplicity of Fe(CO)(5). The x-ray free-electron laser FLASH is used to probe the reaction intermediates Fe(CO)(4) and Fe(CO)(3) with time-resolved valence and core-level photoelectron spectroscopy, and experimental results are interpreted with ab initio quantum chemical calculations. Changes in the valence photoelectron spectra are shown to reflect changes in the valenceorbital interactions upon Fe-CO dissociation, thereby validating fundamental theoretical concepts in Fe-CO bonding. Chemical shifts of CO 3 sigma inner-valence and Fe 3 sigma core-level binding energies are shown to correlate with changes in the coordination number of the Fe center. We interpret this with coordination-dependent charge localization and core-hole screening based on calculated changes in electron densities upon core-hole creation in the final ionic states. This extends the established capabilities of steady-state electron spectroscopy for chemical analysis to time-resolved investigations. It could also serve as a benchmark for howcharge and spin density changes in molecular dissociation and excited-state dynamics are expressed in valence and core-level photoelectron spectroscopy. Published by AIP Publishing.
We present a sample of 34 weak metal line absorbers at z < 0.3 selected by the simultaneous >3σ detections of the Si iiλ1260 and C iiλ1334 absorption lines, with Wr(SiII)<0.2 Å and Wr(CII)<0.3 Å, in archival HST/COS spectra. Our sample increases the number of known low-z ‘weak absorbers’ by a factor of >5. The column densities of H i and low-ionization metal lines obtained from Voigt profile fitting are used to build simple photoionization models. The inferred densities and line-of-sight thicknesses of the absorbers are in the ranges of −3.3 < log nH/cm−3 < −2.4 and ∼1 pc–50 kpc (median ≈500 pc), respectively. Most importantly, 85 per cent (50 per cent) of these absorbers show a metallicity of [Si/H]>−1.0(0.0). The fraction of systems showing near-/supersolar metallicity in our sample is significantly higher than in the H i-selected sample of Wotta et al., and the galaxy-selected sample of Prochaska et al., of absorbers probing the circum-galactic medium at similar redshift. A search for galaxies has revealed a significant galaxy-overdensity around these weak absorbers compared to random positions with a median impact parameter of 166 kpc from the nearest galaxy. Moreover, we find the presence of multiple galaxies in ≈80 per cent of the cases, suggesting group environments. The observed dN/dz of 0.8 ± 0.2 indicates that such metal-enriched, compact, dense structures are ubiquitous in the haloes of low-z group galaxies. We suggest that these are transient structures that are related to galactic outflows and/or stripping of metal-rich gas from galaxies.
Recent theoretical models suggest that the early phase of galaxy formation could involve an epoch when galaxies are gas rich but inefficient at forming stars: a "dark galaxy" phase. Here, we report the results of our Multi-Unit Spectroscopic Explorer (MUSE) survey for dark galaxies fluorescently illuminated by quasars at z > 3. Compared to previous studies which are based on deep narrowband (NB) imaging, our integral field survey provides a nearly uniform sensitivity coverage over a large volume in redshift space around the quasars as well as full spectral information at each location. Thanks to these unique features, we are able to build control samples at large redshift distances from the quasars using the same data taken under the same conditions. By comparing the rest-frame equivalent width (EW0) distributions of the Ly alpha sources detected in proximity to the quasars and in control samples, we detect a clear correlation between the locations of high-EW0 objects and the quasars. This correlation is not seen in other properties, such as Ly alpha luminosities or volume overdensities, suggesting the possible fluorescent nature of at least some of these objects. Among these, we find six sources without continuum counterparts and EW0 limits larger than 240 angstrom that are the best candidates for dark galaxies in our survey at z > 3.5. The volume densities and properties, including inferred gas masses and star formation efficiencies, of these dark galaxy candidates are similar to those of previously detected candidates at z approximate to 2.4 in NB surveys. Moreover, if the most distant of these are fluorescently illuminated by the quasar, our results also provide a lower limit of t - 60 Myr on the quasar lifetime.
In two-dimensional reaction-diffusion systems, local curvature perturbations on traveling waves are typically damped out and vanish. However, if the inhibitor diffuses much faster than the activator, transversal instabilities can arise, leading from flat to folded, spatio-temporally modulated waves and to spreading spiral turbulence. Here, we propose a scheme to induce or inhibit these instabilities via a spatio-temporal feedback loop. In a piecewise-linear version of the FitzHugh-Nagumo model, transversal instabilities and spiral turbulence in the uncontrolled system are shown to be suppressed in the presence of control, thereby stabilizing plane wave propagation. Conversely, in numerical simulations with the modified Oregonator model for the photosensitive Belousov-Zhabotinsky reaction, which does not exhibit transversal instabilities on its own, we demonstrate the feasibility of inducing transversal instabilities and study the emerging wave patterns in a well-controlled manner.
We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO4 under pressure. Our investigations indicate that the starting Pbnm phase of LiFePO4 persists up to 70 GPa. Further compression leads to an isostructural transition in the pressure range of 70-75 GPa, inconsistent with a former theoretical study. Considering our first-principles prediction for a high-spin to low-spin transition of Fe2+ close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of Fe2+ in LiFePO4. Compared to relevant Fe-bearing minerals, LiFePO4 exhibits the largest onset pressure for a pressure-induced spin state transition.
Due to the relatively low rate of particle-particle collisions in the solar wind, kinetic instabilities (e.g., the mirror and firehose) play an important role in regulating large deviations from temperature isotropy. These instabilities operate in the high beta(parallel to) > 1 plasmas, and cannot explain the other limits of the temperature anisotropy reported by observations in the low beta beta(parallel to) < 1 regimes. However, the instability conditions are drastically modified in the presence of streaming (or counterstreaming) components, which are ubiquitous in space plasmas. These effects have been analyzed for the solar wind conditions in a large interval of heliospheric distances, 0.3-2.5 AU. It was found that proton counter-streams are much more crucial for plasma stability than electron ones. Moreover, new instability thresholds can potentially explain all observed bounds on the temperature anisotropy, and also the level of differential streaming in the solar wind.
The problem of biological motion is a very intriguing and topical issue. Many efforts are being focused on the development of novel modelling approaches for the description of anomalous diffusion in biological systems, such as the very complex and heterogeneous cell environment. Nevertheless, many questions are still open, such as the joint manifestation of statistical features in agreement with different models that can also be somewhat alternative to each other, e.g. continuous time random walk and fractional Brownian motion. To overcome these limitations, we propose a stochastic diffusion model with additive noise and linear friction force (linear Langevin equation), thus involving the explicit modelling of velocity dynamics. The complexity of the medium is parametrized via a population of intensity parameters (relaxation time and diffusivity of velocity), thus introducing an additional randomness, in addition to white noise, in the particle's dynamics. We prove that, for proper distributions of these parameters, we can get both Gaussian anomalous diffusion, fractional diffusion and its generalizations.
If nanostructures are irradiated with energetic ions, the mechanism of sputtering becomes important when the ion range matches about the size of the nanoparticle. Gold nanoparticles with diameters of similar to 50 nm on top of silicon substrates with a native oxide layer were irradiated by gallium ions with energies ranging from 1 to 30 keV in a focused ion beam system. High resolution in situ scanning electron microscopy imaging permits detailed insights in the dynamics of the morphology change and sputter yield. Compared to bulk-like structures or thin films, a pronounced shaping and enhanced sputtering in the nanostructures occurs, which enables a specific shaping of these structures using ion beams. This effect depends on the ratio of nanoparticle size and ion energy. In the investigated energy regime, the sputter yield increases at increasing ion energy and shows a distinct dependence on the nanoparticle size. The experimental findings are directly compared to Monte Carlo simulations obtained from iradina and TRI3DYN, where the latter takes into account dynamic morphological and compositional changes of the target.
Phase response curves are important for analysis and modeling of oscillatory dynamics in various applications, particularly in neuroscience. Standard experimental technique for determining them requires isolation of the system and application of a specifically designed input. However, isolation is not always feasible and we are compelled to observe the system in its natural environment under free-running conditions. To that end we propose an approach relying only on passive observations of the system and its input. We illustrate it with simulation results of an oscillator driven by a stochastic force.
When the network is reconstructed, two types of errors can occur: false positive and false negative errors about the presence or absence of links. In this paper, the influence of these two errors on the vertex degree distribution is analytically analyzed. Moreover, an analytic formula of the density of the biased vertex degree distribution is found. In the inverse problem, we find a reliable procedure to reconstruct analytically the density of the vertex degree distribution of any network based on the inferred network and estimates for the false positive and false negative errors based on, e.g., simulation studies.
Although it is theoretically expected that all organic semiconductors support ambipolar charge transport, most organic transistors either transport holes or electrons effectively. Single-layer ambipolar organic field-effect transistors enable the investigation of different mechanisms in hole and electron transport in a single device since the device architecture provides a controllable planar pn-junction within the transistor channel. However, a direct comparison of the injection barriers and of the channel conductivities between electrons and holes within the same device cannot be measured by standard electrical characterization. This article introduces a novel approach for determining threshold gate voltages for the onset of the ambipolar regime from the position of the pn-junction observed by photoluminescence electromodulation (PLEM) microscopy. Indeed, the threshold gate voltage in the ambipolar bias regime considers a vanishing channel length, thus correlating the contact resistance. PLEM microscopy is a valuable tool to directly compare the contact and channel resistances for both carrier types in the same device. The reported results demonstrate that designing the metal/organic semiconductor interfaces by aligning the bulk metal Fermi levels to the highest occupied molecular orbital or lowest unoccupied molecular orbital levels of the organic semiconductors is a too simplistic approach for optimizing the charge injection process in organic field-effect devices.
We present a study of the [O III]/[O II] ratios of star-forming galaxies drawn from Multi-Unit Spectroscopic Explorer (MUSE) data spanning a redshift range 0.28 < z < 0.85. Recently discovered Lyman continuum (LyC) emitters have extremely high oxygen line ratios: [O III]lambda 5007/[O II]lambda lambda 3726, 3729 > 4. Here we aim to understand the properties and the occurrences of galaxies with such high line ratios. Combining data from several MUSE Guaranteed Time Observing (GTO) programmes, we select a population of star-forming galaxies with bright emission lines, from which we draw 406 galaxies for our analysis based on their position in the z-dependent star formation rate (SFR) stellar mass (M*) plane. Out of this sample 15 are identified as extreme oxygen emitters based on their [O III]/[O II] ratios (3.7%) and 104 galaxies have [O III]/[O II] > 1 (26%). Our analysis shows no significant correlation between M*, SFR, and the distance from the SFR M, relation with [O III]/[O II]. We find a decrease in the fraction of galaxies with [O III]/[O II] > 1 with increasing M*, however, this is most likely a result of the relationship between [O III]/[O II] and metallicity, rather than between [O III]/[O II] and M. We draw a comparison sample of local analogues with < z > 0.03 from the Sloan Digital Sky Survey, and find similar incidence rates for this sample. In order to investigate the evolution in the fraction of high [O III]/[O II] emitters with redshift, we bin the sample into three redshift subsamples of equal number, but find no evidence for a dependence on redshift. Furthermore, we compare the observed line ratios with those predicted by nebular models with no LyC escape and find that most of the extreme oxygen emitters can be reproduced by low metallicity models. The remaining galaxies are likely LyC emitter candidates.
Ice-core-based records of isotopic composition are a proxy for past temperatures and can thus provide information on polar climate variability over a large range of timescales. However, individual isotope records are affected by a multitude of processes that may mask the true temperature variability. The relative magnitude of climate and non-climate contributions is expected to vary as a function of timescale, and thus it is crucial to determine those temporal scales on which the actual signal dominates the noise. At present, there are no reliable estimates of this timescale dependence of the signal-to-noise ratio (SNR). Here, we present a simple method that applies spectral analyses to stable-isotope data from multiple cores to estimate the SNR, and the signal and noise variability, as a function of timescale. The method builds on separating the contributions from a common signal and from local variations and includes a correction for the effects of diffusion and time uncertainty. We apply our approach to firn-core arrays from Dronning Maud Land (DML) in East Antarctica and from the West Antarctic Ice Sheet (WAIS). For DML and decadal to multi-centennial timescales, we find an increase in the SNR by nearly 1 order of magnitude (similar to 0.2 at decadal and similar to 1.0 at multi-centennial scales). The estimated spectrum of climate variability also shows increasing variability towards longer timescales, contrary to what is traditionally inferred from single records in this region. In contrast, the inferred variability spectrum for WAIS stays close to constant over decadal to centennial timescales, and the results even suggest a decrease in SNR over this range of timescales. We speculate that these differences between DML and WAIS are related to differences in the spatial and temporal scales of the isotope signal, highlighting the potentially more homogeneous atmospheric conditions on the Antarctic Plateau in contrast to the marine-influenced conditions on WAIS. In general, our approach provides a methodological basis for separating local proxy variability from coherent climate variations, which is applicable to a large set of palaeoclimate records.
We aim to find homovalent alternatives for lead and iodine in CH3NH3PbI3 perovskites that show bandgaps suitable for building novel perovskite-perovskite tandem solar cells. To this end, we employ a computational screening for materials with a bandgap between 1.0 eV and 1.9 eV, using density functional theory calculations at the Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof levels of theory. The room-temperature stability of the materials and their phases that satisfy the bandgap criteria is evaluated based on the empirical Goldschmidt tolerance factor. In total, our screening procedure covers 30 different perovskite structures in three phases (orthorhombic, cubic, tetragonal) each. We find 9 materials that are predicted to be stable at room temperature and to have bandgaps in an energy range suitable for application in tandem solar cells. Published by AIP Publishing.
The extratropical stratosphere in boreal winter is characterized by a strong circumpolar westerly jet, confining the coldest temperatures at high latitudes. The jet, referred to as the stratospheric polar vortex, is predominantly zonal and centered around the pole; however, it does exhibit large variability in wind speed and location. Previous studies showed that a weak stratospheric polar vortex can lead to cold-air outbreaks in the midlatitudes, but the exact relationships and mechanisms are unclear. Particularly, it is unclear whether stratospheric variability has contributed to the observed anomalous cooling trends in midlatitude Eurasia. Using hierarchical clustering, we show that over the last 37 years, the frequency of weak vortex states in mid- to late winter (January and February) has increased, which was accompanied by subsequent cold extremes in midlatitude Eurasia. For this region, 60% of the observed cooling in the era of Arctic amplification, that is, since 1990, can be explained by the increased frequency of weak stratospheric polar vortex states, a number that increases to almost 80% when El Nino-Southern Oscillation (ENSO) variability is included as well.
Galactic winds exhibit a multiphase structure that consists of hot-diffuse and cold-dense phases. Here we present high-resolution idealized simulations of the interaction of a hot supersonic wind with a cold cloud with the moving-mesh code AREPO in setups with and without radiative cooling. We demonstrate that cooling causes clouds with sizes larger than the cooling length to fragment in 2D and 3D simulations. We confirm earlier 2D simulations by McCourt et al. (2018) and highlight differences of the shattering processes of 3D clouds that are exposed to a hot wind. The fragmentation process is quantified with a friends-of-friends analysis of shattered cloudlets and density power spectra. Those show that radiative cooling causes the power spectral index to gradually increase when the initial cloud radius is larger than the cooling length and with increasing time until the cloud is fully dissolved in the hot wind. A resolution of around 1 pc is required to reveal the effect of cooling-induced fragmentation of a 100 pc outflowing cloud. Thus, state-of-the-art cosmological zoom simulations of the circumgalactic medium fall short by orders of magnitudes from resolving this fragmentation process. This physics is, however, necessary to reliably model observed column densities and covering fractions of Lyman alpha haloes, high-velocity clouds, and broad-line regions of active galactic nuclei.
Proteins and peptides play a predominant role in biochemical reactions of living cells. In these complex environments, not only the constitution of the molecules but also their three-dimensional configuration defines their functionality. This so-called secondary structure of proteins is crucial for understanding their function in living matter. Misfolding, for example, is suspected as the cause of neurodegenerative diseases such as Alzheimer’s and Parkinson’s disease. Ultimately, it is necessary to study a single protein and its folding dynamics. Here, we report a first step in this direction, namely ultrasensitive detection and discrimination of in vitro polypeptide folding and unfolding processes using resonant plasmonic nanoantennas for surface-enhanced vibrational spectroscopy. We utilize poly-l-lysine as a model system which has been functionalized on the gold surface. By in vitro infrared spectroscopy of a single molecular monolayer at the amide I vibrations we directly monitor the reversible conformational changes between α-helix and β-sheet states induced by controlled external chemical stimuli. Our scheme in combination with advanced positioning of the peptides and proteins and more brilliant light sources is highly promising for ultrasensitive in vitro studies down to the single protein level.
We present a combined microscopic and macroscopic study of YbxCo4Sb12 skutterudites for a range of nominal filling fractions, 0.15 < x < 0.75. The samples were synthesized using two different methods — a melt–quench–annealing route in evacuated quartz ampoules and a non-equilibrium ball-mill route — for which we directly compare the crystal structure and phase composition as well as the thermoelectric properties. Rietveld refinements of high-quality neutron powder diffraction data reveal about a 30–40% smaller Yb occupancy on the crystallographic 2a site than nominally expected for both synthesis routes. We observe a maximum filling fraction of at least 0.439(7) for a sample synthesized by the ball-mill routine, exceeding theoretical predictions of the filling fraction limit of 0.2–0.3. A single secondary phase of CoSb2 is observed in ball-mill-synthesized samples, while two secondary phases, CoSb2 and YbSb2, are detected for samples prepared by the ampoule route. A detrimental influence of the secondary phases on the thermoelectric properties is observed for secondary-phase fractions larger than 8 wt % regardless of the kind of secondary phase. The largest figure of merit of all samples with a ZT ∼ 1.0 at 723 K is observed for the sample with a refined Yb content of x2a = 0.159(3), synthesized by the ampoule route.
This article describes the energy resolution of spin-echo three-axis spectrometers (SE-TASs) by a compact matrix formalism. SE-TASs allow one to measure the line widths of elementary excitations in crystals, such as phonons and magnons, with an energy resolution in the mu eV range. The resolution matrices derived here generalize prior work: (i) the formalism works for all crystal structures; (ii) spectrometer detuning effects are included; these arise typically from inaccurate knowledge of the excitation energy and group velocity; (iii) components of the gradient vector of the dispersion surface d omega/dq perpendicular to the scattering plane are properly treated; (iv) the curvature of the dispersion surface is easily calculated in reciprocal units; (v) the formalism permits analysis of spin-echo signals resulting from multiple excitation modes within the three-axis spectrometer resolution ellipsoid.
One of the major challenges in chemical synthesis is to trigger and control a specific reaction route leading to a specific final product, while side products are avoided. Methodologies based on resonant processes at the molecular level, for example, photochemistry, offer the possibility of inducing selective reactions. Electrons at energies below the molecular ionization potential (<10 eV) are known to dissociate molecules via resonant processes with higher cross sections and specificity than photons. Here we show that even subexcitation electrons with energies as low as 1 eV produce ethylene and acetylene from dimethyl sulfide in competing reactions. However, the production of ethylene can specifically be targeted by controlling the energy of electrons (similar to 3 to 4 eV). Finally, pure ethylene is selectively desorbed by heating the substrate from 90 to 105 K. Beyond the synthesis of these versatile hydrocarbons for various industrial applications from a biogenic sulfur compound, our findings demonstrate the feasibility of electron induced selective chemistry applicable on the nanoscale.
Load partitioning between phases in a cast AlSi12CuMgNi alloy was investigated by in-situ compression test during neutron diffraction experiments. Computed tomography (CT) was used to determine volume fractions of eutectic Si and intermetallic (IM) phases, and to assess internal damage after ex-situ compression tests. The CT reconstructed volumes showed the interconnectivity of IM phases, which build a 3D network together with eutectic Si. Large stresses were found in IMs, revealing their significant role as a reinforcement for the alloy. An existing micromechanical model based on Maxwell scheme was extended to the present case, assuming the alloy as a three-phase composite (Al matrix, eutectic Si, IM phases). The model agrees well with the experimental data. Moreover, it allows predicting the principal stresses in each phase, while experiments can only determine stress differences between the axial and radial sample directions. Finally, we showed that the addition of alloying elements not only allowed developing a 3D interconnected network, but also improved the strength of the Al matrix, and the ability of the alloy constituents to bear mechanical load.
The residual stress distribution in IN718 elongated prisms produced by selective laser melting was studied by means of neutron (bulk) and laboratory X-ray (surface) diffraction. Two deposition hatch lengths were considered. A horizontal plane near the top surface (perpendicular to the building direction) and a vertical plane near the lateral surface (parallel to the building direction) were investigated. Samples both in as-built (AB) condition and removed from the base plate (RE) were characterized. While surface stress fields seem constant for the AB condition, X-ray diffraction shows stress gradients along the hatch direction in the RE condition. The stress profiles correlate with the distortion maps obtained by tactile probe measurements. Neutron diffraction shows bulk stress gradients for all principal components along the main sample directions. We correlate the observed stress patterns with the hatch length, i.e., with its effect on temperature gradients and heat flow. The bulk stress gradients partially disappear after removal from the base plate.
While the volumetric energy density is commonly used to qualify a process parameter set, and to quantify its influence on the microstructure and performance of additively manufactured (AM) materials and components, it has been already shown that this description is by no means exhaustive. In this work, new aspects of the optimization of the selective laser melting process are investigated for AM Ti-6Al-4V. We focus on the amount of near-surface residual stress (RS), often blamed for the failure of components, and on the porosity characteristics (amount and spatial distribution). First, using synchrotron x-ray diffraction we show that higher RS in the subsurface region is generated if a lower energy density is used. Second, we show that laser de-focusing and sample positioning inside the build chamber also play an eminent role, and we quantify this influence. In parallel, using X-ray Computed Tomography, we observe that porosity is mainly concentrated in the contour region, except in the case where the laser speed is small. The low values of porosity (less than 1%) do not influence RS.
This study examines the relationship between the magnetic mesostructure with the microstructure of low carbon steel tungsten inert gas welds. Optical microscopy revealed variation in the microstructure of the parent material, in the heat affected and fusion zones, correlating with distinctive changes in the local magnetic stray fields measured with high spatial resolution giant magneto resistance sensors. In the vicinity of the heat affected zone high residual stresses were found using neutron diffraction. Notably, the gradients of von Mises stress and triaxial magnetic stray field modulus follow the same tendency transverse to the weld. In contrast, micro-X-ray fluorescence characterization indicated that local changes in element composition had no independent effect on magnetic stray fields.
We investigated the possibility of minimizing tensile matrix residual stresses in age hardenable aluminum alloy metal matrix composites without detrimentally affect their mechanical properties (such as yield strength). Specifically, we performed thermal treatments at different temperatures and times in an age-hardenable aluminum matrix composite 2014Al-15vol%Al2O3. Using X-ray synchrotron radiation diffraction and mechanical tests, we show that below a certain treatment temperature (250 degrees C) it is possible to identify an appropriate thermal treatment capable of relaxing residual stress in this composite while even increasing its yield strength, with respect to the as processed conditions.
A numerical framework is developed to study the hysteresis of elastic properties of porous ceramics as a function of temperature. The developed numerical model is capable of employing experimentally measured crystallographic orientation distribution and coefficient of thermal expansion values. For realistic modeling of the microstructure, Voronoi polygons are used to generate polycrystalline grains. Some grains are considered as voids, to simulate the material porosity. To model intercrystalline cracking, cohesive elements are inserted along grain boundaries. Crack healing (recovery of the initial properties) upon closure is taken into account with special cohesive elements implemented in the commercial code ABAQUS. The numerical model can be used to estimate fracture properties governing the cohesive behavior through inverse analysis procedure. The model is applied to a porous cordierite ceramic. The obtained fracture properties are further used to successfully simulate general non-linear macroscopic stress-strain curves of cordierite, thereby validating the model.
The paper focuses on the reformulation of classic Maxwell's (1873) homogenization method for calculation of the residual stresses in matrix composites. For this goal, we equate the far fields produced by a set of inhomogeneities subjected to known eigenstrains and by a fictitious domain with unknown eigenstrain. The effect of interaction between the inhomogeneities is reduced to the calculation of the additional field acting on an inhomogeneity due to the eigenstrains in its neighbors. An explicit formula for residual stresses is derived for the general case of a multiphase composite. The method is illustrated by several examples. The results are compared with available experimental data as well as with predictions provided by the non-interaction approximation (Eshelby solution). It is shown that accounting for interaction can explain many experimentally observed phenomena and is required for adequate quantitative analytical modeling of the residual stresses in matrix composites.
The stress-strain behavior of microcracked polycrystalline materials (such as ceramics or rocks) under conditions of tensile, displacement-controlled, loading is discussed. Micromechanical explanation and modeling of the basic features, such as non-linearity and hysteresis in stress-strain curves, is developed, with stable microcrack propagation and "roughness" of intergranular cracks playing critical roles. Experiments involving complex loading histories were done on large- and medium grain size beta-eucryptite ceramic. The model is shown to reproduce the basic features of the observed stress-strain curves. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
The in situ analysis of the damage evolution in a metal matrix composite (MMC) using synchrotron X-ray refraction radiography (SXRR) is presented. The investigated material is an Al alloy (6061)/10 vol MMC after T6 heat treatment. In an interrupted tensile test the gauge section of dog bone-shaped specimens is imaged in different states of tensile loading. On the basis of the SXRR images, the relative change of the specific surface (proportional to the amount of damage) in the course of tensile loading was analyzed. It could be shown that the damage can be detected by SXRR already at a stage of tensile loading, in which no observation of damage is possible with radiographic absorption-based imaging methods. Moreover, the quantitative analysis of the SXRR images reveals that the amount of damage increases homogeneously by an average of 25% with respect to the initial state. To corroborate the experimental findings, the damage distribution was imaged in 3D after the final tensile loading by synchrotron X-ray refraction computed tomography (SXRCT) and absorption-based synchrotron X-ray computed tomography (SXCT). It could be evidenced that defects and damages cause pronounced indications in the SXRCT images.
The Influence of the Support Structure on Residual Stress and Distortion in SLM Inconel 718 Parts
(2018)
The effect of support structure and of removal from the base plate on the residual stress state in selective laser melted IN718 parts was studied by means of synchrotron X-ray diffraction. The residual stresses in subsurface region of two elongated prisms in as-built condition and after removal from the base plate were determined. One sample was directly built on a base plate and another one on a support structure. Also, the distortion on the top surface due to stress release was measured by contact profilometry. High tensile residual stress values were found, with pronounced stress gradient along the hatching direction. In the sample on support, stress redistribution took place after removal from the base plate, as opposed to simple stress relaxation for the sample without support. The sample on support structure showed larger distortion compared to sample without support. We conclude that the use of a support decreases stress values but stress-relieving heat treatments are still needed.
In order to provide further evidence of damage mechanisms predicted by the recent solid-state transformation creep (SSTC) model, direct observation of damage accumulation during creep of Al-3.85Mg was made using synchrotron X-ray refraction. X-ray refraction techniques detect the internal specific surface (i.e. surface per unit volume) on a length scale comparable to the specimen size, but with microscopic sensitivity. A significant rise in the internal specific surface with increasing creep time was observed, providing evidence for the creation of a fine grain substructure, as predicted by the SSTC model. This substructure was also observed by scanning electron microscopy.
The present work offers an explanation for the variation of the power-law stress exponent, n, with the stress sigma normalized to the shear modulus G in aluminum alloys. The approach is based on the assumption that the dislocation structure generated with deformation has a fractal nature. It fully explains the evolution of n with sigma/G even beyond the so-called power law breakdown region. Creep data from commercially pure Al99.8%, Al-3.85%Mg, and ingot AA6061 alloy tested at different temperatures and stresses are used to validate the proposed ideas. Finally, it is also shown that the fractal description of the dislocation structure agrees well with current knowledge. Published by AIP Publishing.
Magnetic fields play important roles in many astrophysical processes. However, there is no universal diagnostic for the magnetic fields in the interstellar medium (ISM) and each magnetic tracer has its limitation. Any new detection method is thus valuable. Theoretical studies have shown that submillimetre fine-structure lines are polarized due to atomic alignment by ultraviolet photon-excitation, which opens up a new avenue to probe interstellar magnetic fields. We will, for the first time, perform synthetic observations on the simulated three-dimensional ISM to demonstrate the measurability of the polarization of submillimetre atomic lines. The maximum polarization for different absorption and emission lines expected from various sources, including star-forming regions are provided. Our results demonstrate that the polarization of submillimetre atomic lines is a powerful magnetic tracer and add great value to the observational studies of the submilimetre astronomy.
We present a formalism based on first principles of quantum electrodynamics at nonzero temperature which permits us to calculate the Casimir-Polder interaction between an atom and a graphene sheet with arbitrary mass gap and chemical potential, including graphene-coated substrates. The free energy and force of the Casimir-Polder interaction are expressed via the polarization tensor of graphene in (2 + 1)-dimensional space-time in the framework of the Dirac model. The obtained expressions are used to investigate the influence of the chemical potential of graphene on the Casimir-Polder interaction. Computations are performed for an atom of metastable helium interacting with either a freestanding graphene sheet or a graphene-coated substrate made of amorphous silica. It is shown that the impacts of the nonzero chemical potential and the mass gap on the Casimir-Polder interaction are in opposite directions, by increasing and decreasing the magnitudes of the free energy and force, respectively. It turns out, however, that the temperature-dependent part of the Casimir-Polder interaction is decreased by a nonzero chemical potential, whereas the mass gap increases it compared to the case of undoped, gapless graphene. The physical explanation for these effects is provided. Numerical computations of the Casimir-Polder interaction are performed at various temperatures and atom-graphene separations.
We present a general analysis of the cooling produced by losses on condensates or quasi-condensates. We study how the occupations of the collective phonon modes evolve in time, assuming that the loss process is slow enough so that each mode adiabatically follows the decrease of the mean density. The theory is valid for any loss process whose rate is proportional to the jth power of the density, but otherwise spatially uniform. We cover both homogeneous gases and systems confined in a smooth potential. For a low-dimensional gas, we can take into account the modified equation of state due to the broadening of the cloud width along the tightly confined directions, which occurs for large interactions. We find that at large times, the temperature decreases proportionally to the energy scale mc(2), where m is the mass of the particles and c the sound velocity. We compute the asymptotic ratio of these two quantities for different limiting cases: a homogeneous gas in any dimension and a one-dimensional gas in a harmonic trap.
The Antennae galaxy (NGC 4038/39) is the closest major interacting galaxy system and is therefore often studied as a merger prototype. We present the first comprehensive integral field spectroscopic dataset of this system, observed with the MUSE instrument at the ESO VLT. We cover the two regions in this system which exhibit recent star formation: the central galaxy interaction and a region near the tip of the southern tidal tail. In these fields, we detect H II regions and diffuse ionized gas to unprecedented depth. About 15% of the ionized gas was undetected by previous observing campaigns. This newly detected faint ionized gas is visible everywhere around the central merger, and shows filamentary structure. We estimate diffuse gas fractions of about 60% in the central field and 10% in the southern region. We are able to show that the southern region contains a significantly different population of H II regions, showing fainter luminosities. By comparing H II region luminosities with the HST catalog of young star clusters in the central field, we estimate that there is enough Lyman-continuum leakage in the merger to explain the amount of diffuse ionized gas that we detect. We compare the Lyman-continuum escape fraction of each H II region against emission line ratios that are sensitive to the ionization parameter. While we find no systematic trend between these properties, the most extreme line ratios seem to be strong indicators of density bounded ionization. Extrapolating the Lyman-continuum escape fractions to the southern region, we conclude that simply from the comparison of the young stellar populations to the ionized gas there is no need to invoke other ionization mechanisms than Lyman-continuum leaking H II regions for the diffuse ionized gas in the Antennae.
The stratospheric polar vortex can influence the tropospheric circulation and thereby winter weather in the mid-latitudes. Weak vortex states, often associated with sudden stratospheric warmings (SSW), have been shown to increase the risk of cold-spells especially over Eurasia, but its role for North American winters is less clear. Using cluster analysis, we show that there are two dominant patterns of increased polar cap heights in the lower stratosphere. Both patterns represent a weak polar vortex but they are associated with different wave mechanisms and different regional tropospheric impacts. The first pattern is zonally symmetric and associated with absorbed upward-propagating wave activity, leading to a negative phase of the North Atlantic Oscillation (NAO) and cold-air outbreaks over northern Eurasia. This coupling mechanism is well-documented in the literature and is consistent with the downward migration of the northern annular mode (NAM). The second pattern is zonally asymmetric and linked to downward reflected planetary waves over Canada followed by a negative phase of the Western Pacific Oscillation (WPO) and cold-spells in Central Canada and the Great Lakes region. Causal effect network (CEN) analyses confirm the atmospheric pathways associated with this asymmetric pattern. Moreover, our findings suggest the reflective mechanism to be sensitive to the exact region of upward wave-activity fluxes and to be state-dependent on the strength of the vortex. Identifying the causal pathways that operate on weekly to monthly timescales can pave the way for improved sub-seasonal to seasonal forecasting of cold spells in the mid-latitudes.
We analyze the accuracy of different low-dimensional reductions of the collective dynamics in large populations of coupled phase oscillators with intrinsic noise. Three approximations are considered: (i) the Ott-Antonsen ansatz, (ii) the Gaussian ansatz, and (iii) a two-cumulant truncation of the circular cumulant representation of the original system’s dynamics. For the latter, we suggest a closure, which makes the truncation, for small noise, a rigorous first-order correction to the Ott-Antonsen ansatz, and simultaneously is a generalization of the Gaussian ansatz. The Kuramoto model with intrinsic noise and the population of identical noisy active rotators in excitable states with the Kuramoto-type coupling are considered as examples to test the validity of these approximations. For all considered cases, the Gaussian ansatz is found to be more accurate than the Ott-Antonsen one for high-synchrony states only. The two-cumulant approximation is always superior to both other approximations.
Synchrony of large ensembles of coupled elements can be characterised by the order parameters—the mean fields. Quite often, the evolution of these collective variables is surprisingly simple, which makes a description with only a few order parameters feasible. Thus, one tries to construct accurate closed low-dimensional mathematical models for the dynamics of the first few order parameters. These models represent useful tools for gaining insight into the underlaying mechanisms of some more sophisticated collective phenomena: for example, one describes coupled populations by virtue of coupled equations for the relevant order parameters. A regular approach to the construction of closed low-dimensional systems is also beneficial for dealing with phenomena, which are beyond the applicability scope of these models; for instance, with such an approach, one can determine constraints on clustering in populations. There are two prominent types of situations, where the low-dimensional models can be constructed: (i) for a certain class of ideal paradigmatic systems of coupled phase oscillators, the Ott-Antonsen ansatz yields an exact equation for the main order parameter and (ii) the Gaussian approximation for the probability density of the phases, also yielding a low-dimensional closure, is frequently quite accurate. In this paper, we compare applications of these two model reductions for situations, where neither of them is perfectly accurate. Furthermore, we construct a new reduction approach which practically works as a first-order correction to the best of the two basic approximations.
Efficient determination of synchronization domains from observations of asynchronous dynamics
(2018)
We develop an approach for a fast experimental inference of synchronization properties of an oscillator. While the standard technique for determination of synchronization domains implies that the oscillator under study is forced with many different frequencies and amplitudes, our approach requires only several observations of a driven system. Reconstructing the phase dynamics from data, we successfully determine synchronization domains of noisy and chaotic oscillators. Our technique is especially important for experiments with living systems where an external action can be harmful and shall be minimized. Published by AIP Publishing.
We show that a combined action of noise and delayed feedback on an excitable theta-neuron leads to rather coherent stochastic bursting. An idealized point process, valid if the characteristic timescales in the problem are well separated, is used to describe statistical properties such as the power spectral density and the interspike interval distribution. We show how the main parameters of the point process, the spontaneous excitation rate, and the probability to induce a spike during the delay action can be calculated from the solutions of a stationary and a forced Fokker-Planck equation.
We present an alternative approach to finite-size effects around the synchronization transition in the standard Kuramoto model. Our main focus lies on the conditions under which a collective oscillatory mode is well defined. For this purpose, the minimal value of the amplitude of the complex Kuramoto order parameter appears as a proper indicator. The dependence of this minimum on coupling strength varies due to sampling variations and correlates with the sample kurtosis of the natural frequency distribution. The skewness of the frequency sample determines the frequency of the resulting collective mode. The effects of kurtosis and skewness hold in the thermodynamic limit of infinite ensembles. We prove this by integrating a self-consistency equation for the complex Kuramoto order parameter for two families of distributions with controlled kurtosis and skewness, respectively.
We consider networks of coupled phase oscillators of different complexity: Kuramoto–Daido-type networks, generalized Winfree networks, and hypernetworks with triple interactions. For these setups an inverse problem of reconstruction of the network connections and of the coupling function from the observations of the phase dynamics is addressed. We show how a reconstruction based on the minimization of the squared error can be implemented in all these cases. Examples include random networks with full disorder both in the connections and in the coupling functions, as well as networks where the coupling functions are taken from experimental data of electrochemical oscillators. The method can be directly applied to asynchronous dynamics of units, while in the case of synchrony, additional phase resettings are necessary for reconstruction.