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Superconductivity in antiperovskites

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npj Computational Materials 2022年第1期8卷 1424-1433页

作者： Noah Hoffmann Tiago F.T.Cerqueira jonathan Schmidt Miguel A.L.Marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal

We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ_(3) where X and Z are metals,and Y is H,B,C,N,O,and *** starting point are electron–phonon calculations for 397 materials performed with density-functional perturbation *** 43%of the materials are dynamically unstable,we discovered 16 compounds close to thermodynamic stability and with T_(c) higher than 5 *** these results to train interpretable machine-learning models,leads us to predict a further 57(thermodynamically unstable)materials with superconducting transition temperatures above 5 K,reaching a maximum of 17.8 K for ***,the models give us an understanding of the mechanism of superconductivity in *** combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials and is easily extendable to other families of compounds or physical properties.

关键词： properties theory perovskite

detrimental role of hydrogen evolution and its temperature-dependent impact on the performance of vanadium redox flow batteries

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Journal of Energy Chemistry 2019年第5期28卷 57-62页

作者： Abdulmonem Fetyan Gumaa A. El-Nagar Iver Lauermann Maike Schnucklake jonathan Schneider Christina Roth Institute for Chemistry and Biochemistry Freie Universitat BerlinTakustr.3D-14195 BerlinGermany Chemistry department Faculty of ScienceCairo UniversityCairo 12613Egypt Helmholtz-Zentrum Berlin fur Materialien und Energie Hahn-Meitner-Platz 114109 BerlinGermany

This paper addresses the damaging role of the parasitic hydrogen evolution reaction (HER) in the negative half-cell of a vanadium redox flow battery (VRFB) on state-of-the-art carbon felt electrodes at different temperatures. It was found that increasing the temperature resulted in a better catalytic performance for both the positive and negative half-cell reactions. In addition, increasing the temperature significantly enhanced the undesired HER at the negative side. Operating the VRFB cell at higher temperature led to a decrease in the coulombic efficiency attributed to the higher hydrogen production. More pronounced hydrogen production caused an oxidation on the surface of the carb on fibers and a degradation of the electrode as indicated from scanning electron microscopy and X-ray photoelectron spectroscopy measurements. This observed degradation results in fading of the overall performance of the vanadium redox flow battery over time.

关键词： Hydrogen evolution Carbon felt degradation Electrode Redox flow batteries

Computational screening of materials with extreme gap deformation potentials

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npj Computational Materials 2022年第1期8卷 1482-1491页

作者： Pedro Borlido jonathan Schmidt Hai-Chen Wang Silvana Botti Miguel A.L.Marques Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743JenaGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany

In this work,we present a large-scale study of gap deformation potentials based on density-functional theory calculations for over 5000 *** expected,in most cases the band gap decreases for increasing volume with deformation potentials that can reach values of almost−15 *** find,however,also a sizeable number of materials with positive deformation *** members of this group are halide perovskites,known for their applications in *** then focus on understanding the physical reasons for so different values of the deformation potentials by investigating the correlations between this property and a large number of other material and compositional *** also train explainable machine learning models as well as graph convolutional networks to predict deformation potentials and establish simple rules to understand predicted ***,we analyze in more detail a series of materials that have record positive and negative deformation potentials.

关键词： deformation properties. extreme

Assembly and metrology of NIF target subassemblies using robotic systems

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High Power Laser Science and Engineering 2017年第4期5卷 14-19页

作者： K.-J.Boehm N.Alexander J.Anderson L.carlson M.Farrell General Atomics P.O.Box 85608San DiegoCA 92186-5608USA

With European Laser Facilities such as the Extreme Light Infrastructure(ELI) and the Helmholtz International Beamline for Extreme Fields(HIBEF) scheduled to come online within the next couple of years, General Atomics, as a major supplier of targets and target components for the High Energy density Physics community in the United States, is gearing up to meet their demand for large numbers of low cost targets. Using the production of a subassembly for the National Ignition Facility's fusion targets as an example, we demonstrate that through automation of assembly tasks, the design of targets and their experimental setup can be fairly complex while keeping the assembly time and cost as a minimum.A six-axis Mitsubishi robot is used in combination with vision feedback and a force–torque sensor to assemble target subassemblies of different scales and designs with minimal change of tooling, allowing for design flexibility and short assembly setup times. Implementing automated measurement routines on a Nikon NEXIV microscope further reduces the effort required for target metrology, while electronic data collection and transfer complete a streamlined target production operation that can be adapted to a large variety of target designs.

关键词： assembly automation hohlraum robotics target

An Analysis of Soil Coring Strategies to Estimate Root depth in Maize(Zea mays)and Common Bean(Phaseolus vulgaris)

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Plant Phenomics 2020年第1期2卷 347-366页

作者： James d.Burridge Christopher K.Black Eric A.Nord Johannes A.Postma Jagdeep S.Sidhu Larry M.York jonathan P.Lynch The Pennsylvania State University Department of Plant ScienceTyson BuildingUniversity ParkPA 16802USA department of Biology Greenville University315 E.College AveGreenvilleIL 62246USA Forschungszentrum Jülich GmbH Institute of Bio-and Geosciences-Plant Sciences(IBG-2)52425 JülichGermany Noble Research Institute LLC2510 Sam Noble ParkwayArdmoreOK 73401USA

A soil coring protocol was developed to cooptimize the estimation of root length distribution(RLd)by depth and detection of functionally important variation in root system architecture(RSA)of maize and *** functional-structural model OpenSimRoot was used to perform in silico soil coring at six locations on three different maize and bean RSA *** were compared to two seasons of field soil coring and one *** one-sided T-test(TOST)analysis of in silico data suggests a between-row location 5 cm from plant base(location 3),best estimates whole-plot RLd/d of deep,intermediate,and shallow RSA phenotypes,for both maize and *** discriminant analysis indicates location 3 has~70%categorization accuracy for bean,while an in-row location next to the plant base(location 6)has~85%categorization accuracy in *** of field data suggests the more representative sampling locations vary by year and *** silico and field studies suggest location 3 is most robust,although variation is significant among seasons,among replications within a field season,and among field soil coring,trench,and *** propose that the characterization of the RLd profile as a dynamic rhizo canopy effectively describes how the RLd profile arises from interactions among an individual plant,its neighbors,and the pedosphere.

关键词： mays soil Root

RNA Splicing:A Novel Pathogen Effector Target

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Molecular Plant 2020年第10期13卷 1348-1348页

作者： Xiao Lin jonathan d.G.Jones The Sainsbury Laboratory University of East AngliaNorwich Research ParkNorwich NR47UHUK

Potato late blight caused by the notorious oomycete pathogen Phytophthora infestans led to the Irish famine in the *** date,this disease still remains a challenge for potato production(Figure 1).Effector proteins help *** to infect their host plants,including potato and *** summer 2004,in the Joint Genome Institute(Walnut Creek,California),some Phytophthora researchers gathered at an"Effector table,"and by aligning the amino acid sequences of many unpublished effector proteins from Phytophthora pathogens,revealed that all of them possess conserved Arg-any residue-Leu-Arg(RXLR)and Glu-Glu-Arg(EER)motifs post signal peptides(Govers and Gijzen,2006).In 2009,the genome sequence of *** strain T30-4 was published and 563 RXLR effectors were *** then,many high-throughput"effectoromics"screening strategies were carried out and effectors were identified that trigger a hypersensitive response(HR)on some host genotypes,or that function as cell death repressors or RNA silencing ***,the function of most RXLR effectors remains unknown.

关键词： blight Figure residue

Microstructural characterization of polycrystalline materials by synchrotron X-rays

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Frontiers of Materials Science 2013年第2期7卷 156-169页

作者： Leyu n WANG Meimei LI jonathan ALMER Thomas BIELER Rozaliya BARABASH Nuclear Engineering division Argonne National Laboratory Lemont IL 60439 USA X-ray Science division Argonne National Laboratory Lemont IL 60439 USA department of Chemical Engineering & Materials Science Michigan State University East Lansing MI 48824 USA Materials Science & Technology division Oak Ridge National Laboratory Oak Ridge TN 37831 USA

Third generation synchrotron X-rays provide an unprecedented opportu- nity for microstructural characterization of many engineering materials as well as natural materials. This article demonstrates the usage of three techniques for the study of structural materials： differential-aperture X-ray microscopy （dAXM）, three-dimensional X- ray diffraction （3dXRd）, and simultaneous wide angle/small angle X-ray scattering （WAXS/SAXS）. dAXM is able to measure the 3d grain structure in polycrystalline materials with high spatial and angular resolution. In a deformed material, streaked diffraction peaks can be used to analyze local dislocation content in individual grains. Compared to dAXM, 3dXRd is able to map grains in bulk materials more quickly at the expense of spatial resolution. It is very useful for studying evolving microstructures when the materials are under deformation. WAXS/SAXS is suitable for studying materials with inhomogeneous structure, such as precipitate strengthened alloys. Structural informa- tion revealed by WAXS and SAXS can be combined for a deeper insight into material behavior. Future development and applications of these three techniques will also be discussed.

关键词： differential-aperture X-ray microscopy (dAXM) three-dimensional X-raydiffraction (3dXRd) wide angle/small angle X-ray scattering (WAXS/SAXS)

Micro computed tomography based finite element models for elastic and strength properties of 3d printed glass scaffolds

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Acta Mechanica Sinica 2021年第2期37卷 292-306页

作者： Erica Farina dario Gastaldi Francesco Baino Enrica Verne jonathan Massera Gissur Orlygsson Pasquale Vena department of Chemistry Materials and Chemical EngineeringPolitecnico di Milano20133 MilanoItaly department of Applied Science and Technology(dISAT) Politecnico di Torino10129 TurinItaly Tampere University Faculty of Medicine and Health TechnologyTampereFinland department of Materials Biotechnology and EnergyInnovation Center Iceland(ICI)112 ReykjavikIceland

In this study,the mechanical properties of glass scaffolds manufactured by robocasting are investigated through micro computed tomography(/x-CT)based finite element *** scaffolds are obtained by printing fibers along two perpendicular directions on parallel layers with a 90°tilting between two adjacent layers.A parametric study is first presented with the purpose to assess the effect of the major design parameters on the elastic and strength properties of the scaffold;the mechanical properties of the 3d printed scaffolds are eventually estimated by using the\i-CT data with the aim of assessing the effect of defects on the final geometry which are intrinsic in the manufacturing *** macroscopic elastic modulus and strength of the scaffold are determined by simulating a uniaxial compressive test along the direction which is perpendicular to the layers of the printed *** iterative approach has been used in order to determine the scaffold strength.A partial validation of the computational model has been obtained through comparison of the computed results with experimental values presented in[10]on a ceramic scaffold having the same *** the results have been presented as non-dimensional *** finite element analyses have shown which of the selected design parameters have the major effect on the stiffness and strength,being the porosity and fiber shifting between adjacent layers the most important *** analyses carried out on the basis of the/x-C7 data have shown elastic modulus and strength which are consistent with that found on ideal geometry at similar macroscopic porosity.

关键词： Bioactive glass Scaffold,porosity Finite element model μ-CT

Soil carbon availability affects nitrogen transformation under irrigated lucerne

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Pedosphere 2021年第6期31卷 977-980页

作者： Adriano S.NASCENTE jonathan NUNEZ Scott L.GRAHAM Gabriel *** John E.HUNT Graeme N.d.ROGERS david WHITEHEAd Manaaki Whenua-Landcare Research P.O.Box 69040Lincoln 7640(New Zealand) Embrapa Arroz e Feijao Highway GO-462Km 12P.O.Box 179Santo Antonio de Goias 75375-000(Brazil) Wageningen University&Research Department of Environmental SciencesP.O.Box 47Wageningen 6700AA(The Netherlands)

dear Editor,Approximately 55% of the agricultural land in New Zealand is grazed grassland to support the expanding dairy and meat *** management practices such as irrigation,nitrogen(N)fertiliser application,and of fo... 详细信息

关键词： grassland expanding transformation