Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Extreme differences in 87Sr/86Sr between Samoan lavas and the magmatic olivines they host: Evidence for highly heterogeneous 87Sr/86Sr in the magmatic plumbing system sourcing a single lava

.Investigations of mantle heterogeneity in ocean island basalts (OIB) frequently compare heavy radiogenic isotopes (i.e. 87Sr/86Sr), often measured in whole rock powders, with 3He/4He and δ18O, commonly measured in olivines. However, the 87Sr/86Sr in the olivines, which is dominated by Sr in melt inclusions, may not be in equilibrium with the 87Sr/86Sr in the whole rock. Here we present new 87Sr/86Sr measurements made on Samoan magmatic olivines, where multiple olivine crystals are aggregated for a single isotopic measurement. The olivines host abundant melt inclusions, and yielded relatively large quantities of Sr (13.0 to 100.6 ng) in 19 to 185 mg aliquots of fresh olivine, yielding high Srsample/Srblank ratios (≥ 427). These new data on olivines show that samples can exhibit significant 87Sr/86Sr disequilibrium: in one extreme sample, where the basaltic whole rock 87Sr/86Sr (0.708901) is higher than several different aliquots of aggregate magmatic olivines (0.707385 to 0.707773), the whole rock-olivine 87Sr/86Sr disequilibrium is > 1590 ppm. The 87Sr/86Sr disequilibrium observed between whole rocks and bulk olivines relates to the isotopic disequilibrium between whole rocks and the average 87Sr/86Sr of the population of melt inclusions hosted in the olivines. Therefore, a population of olivines in a Samoan lava must have crystallized from (and trapped melts of) a different 87Sr/86Sr composition than the final erupted lava hosting the olivines. A primary question is how melts with different 87Sr/86Sr can exist in the same magmatic plumbing system and contribute heterogeneous 87Sr/86Sr to a lava and the magmatic olivines it hosts. We explore potential mechanisms for generating heterogeneous melts in magma chambers. The reliance, in part, of chemical geodynamic models of the relationships between isotopic systems measured in whole rocks (87Sr/86Sr) and systems measured in olivines (3He/4He and δ18O) means that whole rock-olivine Sr-isotopic disequilibrium will be important for evaluating relationship among these key isotopic tracer systems. Moving forward, it will be important to evaluate whether whole rock-olivine Sr-isotopic disequilibrium is a pervasive issue in OIB globally

The pattern of reproduction in the Libyan jird (Meriones libycus; Rodentia: Muridae) from central Saudi Arabia in the absence of rainfall

The reproductive pattern of the Libyan jird (Meriones libycus Lichtenstein, 1823) from central Saudi Arabia was investigated in the absence of rainfall. In this study, body mass, morphometry of the reproductive tract, the histology of the reproductive organs, and the hormone concentrations of males and females were studied over 12 consecutive months in a wild population of the Libyan jird from central Saudi Arabia. Previous studies have found the breeding season of the Libyan jird from the Sahara desert of Algeria to occur during the wet months of spring. In the absence of rainfall, temperature and photoperiod were found to be important activators of reproductive activity. The cooler temperatures and shorter days of winter triggered the onset of ovulation in females and increased testes size and seminiferous tubule diameter in males. Only two pregnancies were found during the sampling period, which occurred during the cooler winter and early spring and coincided with a rise in plasma progesterone concentration in females. The Libyan jird was found to shift its breeding to the cooler months of winter in the absence of rainfall. This study strengthens the findings that changes in rainfall and temperature in dry deserts are critical cues for the onset of reproduction in small mammals.The Deanship of Scientific Research at the King Saud University through Vice Deanship of Research Chairs and King Abdulaziz City for Science and Technology (KACST) through Graduate Research Program. N.C.B. acknowledges funding from the SARChI chair of Mammalian Behavioural Ecology and Physiology from the DST–NRF South Africa, the National Research Foundation (grant No. 64756), and the University of Pretoria.http://www.nrcresearchpress.com/journal/cjzhj2019Zoology and Entomolog

Comparisons of Supergranule Characteristics During the Solar Minima of Cycles 22/23 and 23/24

Supergranulation is a component of solar convection that manifests itself on the photosphere as a cellular network of around 35 Mm across, with a turnover lifetime of 1-2 days. It is strongly linked to the structure of the magnetic field. The horizontal, divergent flows within supergranule cells carry local field lines to the cell boundaries, while the rotational properties of supergranule upflows may contribute to the restoration of the poloidal field as part of the dynamo mechanism that controls the solar cycle. The solar minimum at the transition from cycle 23 to 24 was notable for its low level of activity and its extended length. It is of interest to study whether the convective phenomena that influences the solar magnetic field during this time differed in character to periods of previous minima. This study investigates three characteristics (velocity components, sizes and lifetimes) of solar supergranulation. Comparisons of these characteristics are made between the minima of cycles 22/23 and 23/24 using MDI Doppler data from 1996 and 2008, respectively. It is found that whereas the lifetimes are equal during both epochs (around 18 h), the sizes are larger in 1996 (35.9 +/- 0.3 Mm) than in 2008 (35.0 +/- 0.3 Mm), while the dominant horizontal velocity flows are weaker (139 +/- 1 m/s in 1996; 141 +/- 1 m/s in 2008). Although numerical differences are seen, they are not conclusive proof of the most recent minimum being inherently unusual.Comment: 22 pages, 5 figures. Solar Physics, in pres

Pinch Technique and the Batalin-Vilkovisky formalism

In this paper we take the first step towards a non-diagrammatic formulation of the Pinch Technique. In particular we proceed into a systematic identification of the parts of the one-loop and two-loop Feynman diagrams that are exchanged during the pinching process in terms of unphysical ghost Green's functions; the latter appear in the standard Slavnov-Taylor identity satisfied by the tree-level and one-loop three-gluon vertex. This identification allows for the consistent generalization of the intrinsic pinch technique to two loops, through the collective treatment of entire sets of diagrams, instead of the laborious algebraic manipulation of individual graphs, and sets up the stage for the generalization of the method to all orders. We show that the task of comparing the effective Green's functions obtained by the Pinch Technique with those computed in the background field method Feynman gauge is significantly facilitated when employing the powerful quantization framework of Batalin and Vilkovisky. This formalism allows for the derivation of a set of useful non-linear identities, which express the Background Field Method Green's functions in terms of the conventional (quantum) ones and auxiliary Green's functions involving the background source and the gluonic anti-field; these latter Green's functions are subsequently related by means of a Schwinger-Dyson type of equation to the ghost Green's functions appearing in the aforementioned Slavnov-Taylor identity.Comment: 45 pages, uses axodraw; typos corrected, one figure changed, final version to appear in Phys.Rev.

Panspermia, Past and Present: Astrophysical and Biophysical Conditions for the Dissemination of Life in Space

Astronomically, there are viable mechanisms for distributing organic material throughout the Milky Way. Biologically, the destructive effects of ultraviolet light and cosmic rays means that the majority of organisms arrive broken and dead on a new world. The likelihood of conventional forms of panspermia must therefore be considered low. However, the information content of dam-aged biological molecules might serve to seed new life (necropanspermia).Comment: Accepted for publication in Space Science Review

Topological Susceptibility on Dynamical Staggered Fermion Configurations

The topological susceptibility is one of the few physical quantities that directly measure the properties of the QCD vacuum. Chiral perturbation theory predicts that in the small quark mass limit the topological susceptibility depends quadratically on the pion mass, approaching zero in the chiral limit. Lattice calculations have difficulty reproducing this behavior. In this paper we study the topological susceptibility on dynamical staggered fermion configurations. Our results indicate that the lattice spacing has to be small, around a~0.1fm for thin link staggered fermion actions to show the expected chiral behavior. Our preliminary result indicates that fat link fermions, on the other hand, reproduce the theoretical expectations even on lattices with a~0.17fm. We argue that this is due to the improved flavor symmetry of fat link fermionic actions.Comment: 16 pages, 4 figure

The Two-Loop Pinch Technique in the Electroweak Sector

The generalization of the two-loop Pinch Technique to the Electroweak Sector of the Standard Model is presented. We restrict ourselves to the case of conserved external currents, and provide a detailed analysis of both the charged and neutral sectors. The crucial ingredient for this construction is the identification of the parts discarded during the pinching procedure with well-defined contributions to the Slavnov-Taylor identity satisfied by the off-shell one-loop gauge-boson vertices; the latter are nested inside the conventional two-loop self-energies. It is shown by resorting to a set of powerful identities that the two-loop effective Pinch Technique self-energies coincide with the corresponding ones computed in the Background Feynman gauge. The aforementioned identities are derived in the context of the Batalin-Vilkovisky formalism, a fact which enables the individual treatment of the self-energies of the photon and the $Z$-boson. Some possible phenomenological applications are briefly discussed.Comment: 50 pages, uses axodra

P-wave excited baryons from pion- and photo-induced hyperon production

We report evidence for $N(1710)P_{11}$, $N(1875)P_{11}$, $N(1900)P_{13}$, $\Delta(1600)P_{33}$, $\Delta(1910)P_{31}$, and $\Delta(1920)P_{33}$, and find indications that $N(1900)P_{13}$ might have a companion state at 1970\,MeV. The controversial $\Delta(1750)P_{31}$ is not seen. The evidence is derived from a study of data on pion- and photo-induced hyperon production, but other data are included as well. Most of the resonances reported here were found in the Karlsruhe-Helsinki (KH84) and the Carnegie-Mellon (CM) analyses but were challenged recently by the Data Analysis Center at GWU. Our analysis is constrained by the energy independent $\pi N$ scattering amplitudes from either KH84 or GWU. The two $\pi N$ amplitudes from KH84 or GWU, respectively, lead to slightly different $\pi N$ branching ratios of contributing resonances but the debated resonances are required in both series of fits.Comment: 22 pages, 28 figures. Some additional sets of data are adde

First Observation of Coherent π0\pi^0 Production in Neutrino Nucleus Interactions with Eν<E_{\nu}< 2 GeV

The MiniBooNE experiment at Fermilab has amassed the largest sample to date of $\pi^0$s produced in neutral current (NC) neutrino-nucleus interactions at low energy. This paper reports a measurement of the momentum distribution of $\pi^0$s produced in mineral oil (CH$_2$) and the first observation of coherent $\pi^0$ production below 2 GeV. In the forward direction, the yield of events observed above the expectation for resonant production is attributed primarily to coherent production off carbon, but may also include a small contribution from diffractive production on hydrogen. Integrated over the MiniBooNE neutrino flux, the sum of the NC coherent and diffractive modes is found to be (19.5 $\pm$1.1 (stat) $\pm$2.5 (sys))% of all exclusive NC $\pi^0$ production at MiniBooNE. These measurements are of immediate utility because they quantify an important background to MiniBooNE's search for $\nu_{\mu} \to \nu_e$ oscillations.Comment: Submitted to Phys. Lett.