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Localized bursting of mesocarp cells triggers catastrophic fruit cracking

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Horticulture Research 2019年第1期6卷 764-773页

作者： Eckhard Grimm Jan Hahn Daniel Pflugfelder moritz jonathan schmidt Dagmar van Dusschoten moritz Knoche Abteilung Obstbau Institut für Gartenbauliche ProduktionssystemeLeibniz Universität HannoverHerrenhäuser Straße 230419 HannoverGermany Laser Zentrum Hannover e.V. Hollerithallee 830419 HannoverGermany IBG-2:Grimm et al.Horticulture Research(2019)6:79 Page 9 of 10 Pflanzenwissenschaften Forschungszentrum JülichWilhelm-Johnen-Straße52428 JülichGermany

The so-called rain-cracking of sweet cherry fruit severely threatens commercial *** observation tells us that cuticular microcracking(invisible)always precedes skin macrocracking(visible).The objective here was to investigate how a macrocrack *** detached sweet cherry fruit in deionized water induces *** fruit in D2O and concurrent magnetic resonance imaging demonstrates that water penetration occurs only(principally)through the microcracks,with nondetectable amounts penetrating the intact *** coherence tomography of detached,whole fruit incubated in deionized water,allowed generation of virtual cross-sections through the zone of a developing *** mesocarp cell volume increased before macrocracks developed but increased at a markedly higher rate *** change in mesocarp cell volume occurred in a control zone distant from the *** water incubation continued,the cell volume in the crack zone decreased,indicating leaking/bursting of individual mesocarp *** incubation continued still longer,the crack propagated between cells both to form a long,deep *** mesocarp cell turgor did not differ significantly before and after incubation between fruit with or without macrocracks;nor between cells within the crack zone and those in a control zone distant from the *** cumulative frequency distribution of the logtransformed turgor pressure of a population of outer mesocarp cells reveals all cell turgor data followed a normal *** results demonstrate that microcracks develop into macrocracks following the volume increase of a few outer mesocarp cells and is soon accompanied by cell bursting.

关键词： markedly cracking continued

Machine learning guided high-throughput search of non-oxide garnets

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npj Computational Materials 2023年第1期9卷 1717-1725页

作者： jonathan schmidt Hai-Chen Wang Georg schmidt Miguel A.L.Marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099 HalleGermany

Garnets have found important applications in modern technologies including magnetorestriction,spintronics,lithium batteries,*** overwhelming majority of experimentally known garnets are oxides,while explorations(experimental or theoretical)for the rest of the chemical space have been limited in scope.A key issue is that the garnet structure has a large primitive unit cell,requiring a substantial amount of computational *** perform a comprehensive search of the complete chemical space for new garnets,we combine recent progress in graph neural networks with high-throughput *** apply the machine learning model to identify the potentially(meta-)stable garnet systems before performing systematic density-functional calculations to validate the *** discover more than 600 ternary garnets with distances to the convex hull below 100 meV⋅atom−*** includes sulfide,nitride,and halide *** analyze their electronic structure and discuss the connection between the value of the electronic band gap and charge balance.

关键词： structure sulfide oxides

Seasonal biostabilization and erosion behavior of fluvial biofilms under different hydrodynamic and light conditions

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International Journal of Sediment Research 2015年第04期30卷 273-284页

作者： moritz Thom Holger schmidt Sabine U.Gerbersdorf Silke Wieprecht Institute for Modelling Hydraulic and Environmental Systems Department of Hydraulic Engineering and Water Resources ManagementUniversity of Stuttgart

Biofilm growth may considerably influence the erodibility of river bed sediments and is,thus,an important morphological *** extent to which the sediment is stabilized depends on many environmental conditions and even though it is well accepted that these conditions are responsible for the variance of results obtained from field studies,little is known about their impact on *** this article,the results from five long-term(4-8 weeks) experiments are presented,investigating the impact of hydrodynamics and light intensity on biostabilization in different *** are cultivated in a sophisticated setup of six identical straight flumes by circulating natural river water over glass beads with diameters between 0.1 and 0.2 *** the course of the experiments biofilm samples are eroded regularly to determine the critical shear stress and to learn more about the erosional behavior of biostabilized *** results indicate a large variance of biostabilization between seasons with the highest values in spring and the lowest in late ***,this is explained by the differences in biofilm growth and composition resulting in mechanically diverse responses to the increased bed shear *** bed shear stress during cultivation delayed biofilm growth possibly due to reduced net attachment and growth of formerly advected microbes on the sediment ***,no substantial biostabilization effect is detected in experiments where biofilms are cultivated in *** focus in this article is the analysis of the mechanical behavior observed during erosion of the biofilms,that is shown to be an important aspect for the understanding of freshwater biostabilization caused by young growing biofilms.

关键词： Biofilm Critical bed shear stress Erosion mechanisms Environmental conditions Seasonal variations

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

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

Biomimic Vein-Like Transparent Conducting Electrodes with Low Sheet Resistance and Metal Consumption

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Nano-Micro Letters 2020年第2期12卷 47-59页

作者： Guobin Jia jonathan Plentz Andrea Dellith Christa schmidt Jan Dellith Gabriele Schmidl Gudrun Andr? Leibniz Institute of Photonic Technology (Leibniz IPHT)

In this contribution,inspired by the excellent resource management and material transport function of leaf veins,the electrical transport function of metallized leaf veins is mimicked from the material transport function of the vein *** electroless copper plating on real leaf vein networks with copper thickness of only several hundred nanometre up to several micrometre,certain leaf veins can be converted to transparent conductive electrodes with an ultralow sheet resistance 100 times lower than that of state-of-the-art indium tin oxide thin films,combined with a broadband optical transmission of above 80%in the UV–VIS–IR ***,the resource efficiency of the vein-like electrode is characterized by the small amount of material needed to build up the networks and the low copper consumption during *** particular,the high current density transport capability of the electrode of>6000 A cm^−2 was *** superior properties of the vein-like structures inspire the design of high-performance transparent conductive electrodes without using critical materials and may significantly reduce the Ag consumption down to<10%of the current level for mass production of solar cells and will contribute greatly to the electrode for high power density concentrator solar cells,high power density Li-ion batteries,and supercapacitors.

关键词： Biomimic leaf vein network Transparent conducting electrode Sheet resistance Metal consumption

Recent advances and applications of machine learning in solidstate materials science

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npj Computational Materials 2019年第1期5卷 394-429页

作者： jonathan schmidt Mário R.G.Marques Silvana Botti Miguel A.L.Marques Institut für Physik Martin-Luther-Universität06120 Halle-WittenbergHalle(Saale)Germany Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität JenaMax-Wien-Platz 107743 JenaGermany

One of the most exciting tools that have entered the material science toolbox in recent years is machine *** collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied *** present,we are witnessing an explosion of works that develop and apply machine learning to solid-state *** provide a comprehensive overview and analysis of the most recent research in this *** a starting point,we introduce machine learning principles,algorithms,descriptors,and databases in materials *** continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal *** we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine *** review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of *** major questions are always the interpretability of and the physical understanding gained from machine learning *** consider therefore the different facets of interpretability and their importance in materials ***,we propose solutions and future research paths for various challenges in computational materials science.

关键词： learning gained starting

Searching for ductile superconducting Heusler X_(2)YZ compounds

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npj Computational Materials 2023年第1期9卷 919-927页

作者： Noah Hoffmann Tiago F.T.Cerqueira Pedro Borlido Antonio Sanna jonathan schmidt Miguel A.L.Marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099 HalleGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga 3004-516 CoimbraPortugal Max-Planck-Institut für Mikrostrukturphysik Weinberg 2D-06120 HalleGermany

Heusler compounds attract a great deal of attention from researchers thanks to a wealth of interesting properties,among which is *** we perform an extensive study of the superconducting and elastic properties of the cubic(full-)Heusler family using a mixture of ab initio methods,as well as interpretable and predictive machine-learning *** analyzing the statistical distributions of these properties and comparing them to anti-perovskites,we recognize universal behaviors that should be common to all conventional superconductors while others turn out to be specific to the material *** total,we discover a total of eight hypothetical materials with critical temperatures above 10 K to be compared with the current record of T_(c)=4.7 K in this ***,we expect most of these materials to be highly ductile,making them potential candidates for the manufacture of wires and tapes for superconducting magnets.

关键词： ductile compounds superconducting

Exchange-correlation functionals for band gaps of solids:benchmark,reparametrization and machine learning

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npj Computational Materials 2020年第1期6卷 869-885页

作者： Pedro Borlido jonathan schmidt Ahmad W.Huran Fabien Tran Miguel A.L.Marques Silvana Botti Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743 JenaGermany Institut für Physik Martin-Luther-Universität Halle-Wittenberg06099 HalleGermany Institute of Materials Chemistry Vienna University of TechnologyGetreidemarkt 9/165-TC1060 ViennaAustria

We conducted a large-scale density-functional theory study on the influence of the exchange-correlation functional in the calculation of electronic band gaps of ***,we use the large materials data set that we have recently proposed to benchmark 21 different functionals,with a particular focus on approximations of the meta-generalized-gradient *** these data with the results for 12 functionals in our previous work,we can analyze in detail the characteristics of each approximation and identify its strong and/or weak *** confirming that mBJ,HLE16 and HSE06 are the most accurate functionals for band gap calculations,we reveal several other interesting functionals,chief among which are the local Slater potential approximation,the GGA AK13LDA,and the meta-GGAs HLE17 and *** also compare the computational efficiency of these different *** on these data,we investigate the potential for improvement of a promising subset of functionals by varying their internal *** identified optimal parameters yield a family of functionals fitted for the calculation of band ***,we demonstrate how to train machine learning models for accurate band gap prediction,using as input structural and composition data,as well as approximate band gaps obtained from density-functional theory.

关键词： theory functionals solids