Density Functional Theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular gases on metallic lithium surfaces. By combining DFT geometry optimization and Molecular Dynamics, the effects of atmospheric (N2, O2, CO2) and hazardous (F2, SO2) gas decomposition on Li(bcc) (100), (110), and (111) surfaces on relative surface energies, work functions, and emerging electronic and elastic properties are investigated. The simulations suggest that exposure to different molecular gases can be used to induce and control reconstructions of the metal Li surface and substantial changes (up to over 1 eV) in the work function of the passivated system. Contrary to the other considered gases, which form metallic adlayers, SO2 treatment emerges as the most effective in creating an insulating passivation layer for dosages <= 1 mono-layer. The substantial Li->adsorbate charge transfer and adlayer relaxation produce marked elastic stiffening of the interface, with the smallest change shown by nitrogen-treated adlayers

3-D EM inversion of ground based geomagnetic Sq data. Results from the analysis of Australian array (AWAGS) data

We present the first inversion of geomagnetic Sq data in a framework of 3-D conductivity models. This problem has been considered as immensely difficult due to the complex spatial structure of the Sq source which, in addition, varies with season and solar activity. Recently, we developed a 3-D electromagnetic (EM) inversion solution that allows one to work in a consistent manner with data that originates from sources, irrespective of their spatial complexity. In this paper, we apply our 3-D EM inversion scheme to Sq data collected during the Australian Wide Array of Geomagnetic Stations project. Within this project, three components of the geomagnetic field were recorded between 1989 November and 1990 December with the use of 53 portable vector magnetometers. The instruments were distributed over the Australian mainland with an average spacing of 275 km between sites. Inverting this unique—in a sense of its spatial regularity, density and long operational time—data set, we recovered the 3-D conductivity distribution beneath Australia at upper mantle depths (100-520 km). This depth range was justified in the paper from resolution studies using checkerboard tests. In addition, we performed extensive modelling to estimate quantitatively the influence of various factors on Sq signals, namely from hypothetical anomalies, inaccuracy in the source, ocean, and model discretization. As expected, the ocean (coastal) effect appeared to be the largest so that it has to be accounted for during 3-D inversion as accurately as possible. Our 3-D inversions—of data from either single or multiple days—revealed a strong offshore conductor near the south-east coast of Australia, which persists at all considered depths. Varying in details, this anomaly is remarkably robust irrespective of the considered day(s). We compared our results to those obtained from a different inversion scheme and an independent induction data set, and observed encouraging similarity. Combination of the two results suggests, that this conductor continues to the base of the mantle transition zone at 660 km. The nature of this anomaly is not fully understood but one possible explanation is that it is attributed to a reservoir responsible for three hotspots in the regio

Global 3-D EM inversion of Sq variations based on simultaneous source and conductivity determination: concept validation and resolution studies

We present a novel global 3-D electromagnetic (EM) inverse solution that allows to work in a unified and consistent manner with frequency-domain data that originate from ionospheric and magnetospheric sources irrespective of their spatial complexity. The main idea behind the approach is simultaneous determination of the source and conductivity distribution in the Earth. Such a determination is implemented in our solution as a looped sequential procedure that involves two steps: (1) determination of the source using a fixed 3-D conductivity model and (2) recovery of a 3-D conductivity model using a fixed source. We focus in this paper on analysis of Sq data and numerically verify each step separately and combined using data synthesized from 3-D models of the Earth induced by a realistic Sq source. To determine the source we implement an approach that makes use of a known conductivity structure of the Earth with non-uniform oceans. Based on model studies we show that this approach outperforms the conventional potential method. As for recovery of 3-D conductivity in the mantle, our inverse scheme relies on a regularized least-square formulation, exploits a limited-memory quasi-Newton optimization method and makes use of the adjoint source approach to calculate efficiently the misfit gradient. We perform resolution studies with checkerboard conductivity structures at depths between 10 and 1600 km for different inverse setups and conclude from these studies that: (1) inverting Z component gives much better results than inverting all (X, Y and Z) components; (2) data from the Sq source allows for resolving 3-D structures in depth range between 100 and 520 km; (3) the best resolution is achieved in the depth range of 100-250 k

What absent switch costs and mixing costs during bilingual language comprehension can tell us about language control.

Epub 2019 Mar 28.In the current study, we set out to investigate language control, which is the process that minimizes cross-language interference, during bilingual language comprehension. According to current theories of bilingual language comprehension, language-switch costs, which are a marker for reactive language control, should be observed. However, a closer look at the literature shows that this is not always the case. Furthermore, little to no evidence for language-mixing costs, which are a marker for proactive language control, has been observed in the bilingual language comprehension literature. This is in line with current theories of bilingual language comprehension, as they do not explicitly account for proactive language control. In the current study, we further investigated these two markers of language control and found no evidence for comprehension-based language-switch costs in six experiments, even though other types of switch costs were observed with the exact same setup (i.e., task-switch costs, stimulus modality-switch costs, and production-based language-switch costs). Furthermore, only one out of three experiments showed comprehension-based language-mixing costs, providing the first tentative evidence for proactive language control during bilingual language comprehension. The implications of the absence and occurrence of these costs are discussed in terms of processing speed and parallel language activation. (PsycINFO Database Record (c) 2019 APA, all rights reserved)This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 706128. This research was also supported by grants ANR-11-LABX-0036 (BLRI), ANR-16-CONV-0002 (ILCB), and ANR-11-IDEX-0001-02 from the French National Research Council (ANR)