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Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential

npj Computational Materials 2018年第1期4卷 90-96页

作者： Francesco Maresca Daniele Dragoni Gábor Csányi Nicola Marzari William A.Curtin Laboratory for Multiscale Mechanics Modeling(LAMMM) Institute of Mechanical EngineeringÉcole Polytechnique Fédérale de LausanneLausanne CH-1015Switzerland Theory and Simulation of Materials(THeOS) and National Centre for Computational Design and Discovery of Novel Materials(NCCR MARVEL)École Polytechnique Fédérale de LausanneLausanne CH-1015Switzerland Dipartimento di Scienza dei Materiali Universitàdi Milano-BicoccaVia R.Cozzi 55Milan I-20125Italy Department of engineering University of CambridgeTrumpington StreetCambridge CB21PZUK

The plastic flow behavior of bcc transition metals up to moderate temperatures is dominated by the thermally activated glide of screw dislocations,which in turn is determined by the atomic-scale screw dislocation core structure and the associated kink-pair nucleation mechanism for *** complex plasticity phenomena requires the simulation of many atoms and interacting dislocations and *** sizes are beyond the scope of first-principles methods and thus require empirical interatomic *** for the technological important case of bcc Fe,existing empirical interatomic potentials yield spurious ***,the structure and motion of the screw dislocations in Fe are studied using a new Gaussian Approximation Potential(GAP)for bcc Fe,which has been shown to reproduce the potential energy surface predicted by density-functional theory(DFT)and many associated *** Fe GAP predicts a compact,non-degenerate core structure,a single-hump Peierls potential,and glide on{110},consistent with DFT *** thermally activated motion at finite temperatures occurs by the expected kink-pair nucleation and propagation *** stress-dependent enthalpy barrier for screw motion,computed using the nudgedelastic-band method,follows closely a form predicted by standard theories with a zero-stress barrier of~1 eV,close to the experimental value of 0.84 eV,and a Peierls stress of~2 GPa consistent with DFT predictions of the Peierls potential.

关键词： structure dislocation cubic

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endangered lowland oak forest steppe remnants keep unique bird species richness in Central Hungary

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Journal of Forestry Research 2022年第1期33卷 343-355页

作者： GáborÓnodi Zoltán Botta‑Dukát Dániel Winkler Tamás Rédei Institute of ecology and Botany Centre for Ecological ResearchVácrátótHungary Department of Botany and Biodiversity Research University of ViennaViennaAustria Institute of Wildlife Management and Wildlife Biology University of SopronSopronHungary

The biodiversity of natural or semi-natural native,old oak woodlands have high conservation importance,especially in landscapes of monocultural forest plantations and arable *** a wider variety of microhabitats and foraging sources,such old oak forests can provide essential habitat for native forest bird *** conducted a study using bird point counts to compare the forest bird communities of old pedunculate oak(Quercus robur)remnants with native and non-native plantations in central Hungary in a landscape of mostly arable fields,settlements,and monocultural *** surveys were carried out in old oak forest remnants,middle-aged oak,white poplar(Populus alba),hybrid poplar(Populus×euramericana),black locust(Robinia pseudoacacia),and pine(Pinus spp.)*** has been carried out in nine study sites,where all six habitat types were represented(with a few exceptions),to determine total abundance,species richness,Shannon–Wiener diversity,species evenness,dominant and indicator species,and guild *** found that old oak forest remnants were the most diverse habitats among the studied forest types,while hybrid poplar and pine plantations exhibited the lowest avian *** avian guilds most sensitive to the loss of old oak forest remnants were ground foragers,bark foragers,cavity-nesters,residents,and Mediterranean migratory *** habitats were more diverse than non-native *** results suggest that it is important to conserve all remaining high biodiversity old oak stands and to avoid clear-cutting of monocultural plantations in favour of practices such as mixed-species plantations,longer rotation lengths,or retention forestry.

关键词： Forest bird community Bird conservation Old oak forest-steppe remnant Plantation forestry Forest conservation Non-native plantation

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A different cardiac resynchronization therapy technique might be needed in some patients with nonspecific intraventricular conduction disturbance pattern

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Journal of Geriatric Cardiology 2021年第12期18卷 975-985页

作者： Gábor Katona Zsuzsanna Szelényi Gábor Szénási Bálint Kozman Zsolt Rekvényi Luca Kópházi Zsolt Dobos Szilvia Vereckei András Vereckei Department of Medicine and Hematology Semmelweis UniversityBudapestHungary Heart and Vascular Center Semmelweis UniversityBudapestHungary Institute of Translational Medicine Semmelweis UniversityBudapestHungary Ardinsys Ltd. BudapestHungary Budapest University of Technology and economics Faculty of ArchitectureBudapestHungary

BACKGROUND Current cardiac resynchronization therapy(CRT),devised to eliminate dyssynchrony in left bundle branch block(LBBB),works by pacing the latest activated left ventricular site(LALVS).We hypothesized that patients with nonspecific intraventricular conduction disturbance(NICD)pattern respond less favorably to CRT,because their LALVS is far away from that in *** By measuring the amplitude and polarity of secondary ST-segment alterations in two optional frontal and hori-zontal surface electrocardiogram(eCG)leads and using a software,we determined the resultant 3D spatial secondary ST vector,which is directed 180o away from the LALVS,in 110 patients with LBBB pattern and 77 patients with NICD pattern and heart *** validate the eCG method,we also estimated the LALVS by echocardiography using 3D parametric imaging and 2D speckle tracking in 22 LBBB patients and 20 NICD *** with NICD pattern were subdivided according to their non-overlapping frontal plane resultant secondary ST vector ranges to the NICD-1 subgroup(n=44)and the NICD-2 subgroup(n=33).ReSULTS Based on the software determined coordinates of the resultant 3D spatial secondary ST vector directed 180o away from the LALVS,the LALVSs were located leftward,posterosuperior in the LBBB group,slightly left,superior in the NICD-1 sub-group,and slightly left,posteroinferior in the NICD-2 *** LALVS determined by eCG and echocardiography matched in all patients,except *** In the NICD-2 subgroup,a remote LALVS was found from that in LBBB pattern,which might explain the high non-response rate of the NICD pattern to the current CRT technique.

关键词： patients pattern ventricular

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Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields

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npj Computational Materials 2023年第1期9卷 479-488页

作者： Lars L.Schaaf edvin Fako Sandip De Ansgar Schäfer Gábor Csányi engineering Laboratory University of CambridgeCB21PZ CambridgeUK BASF Se Carl-Bosch-Straße 3867056 LudwigshafenGermany

We introduce a training protocol for developing machine learning force fields(MLFFs),capable of accurately determining energy barriers in catalytic reaction *** protocol is validated on the extensively explored hydrogenation of carbon dioxide to methanol over indium *** the help of active learning,the final force field obtains energy barriers within 0.05 eV of Density Functional *** to the computational speedup,not only do we reduce the cost of routine in-silico catalytic tasks,but also find an alternative path for the previously established rate-limiting step,with a 40%reduction in activation ***,we illustrate the importance of finite temperature effects and compute free energy *** transferability of the protocol is demonstrated on the experimentally relevant,yet unexplored,top-layer reduced indium oxide *** ability of MLFFs to enhance our understanding of extensively studied catalysts underscores the need for fast and accurate alternatives to direct ab-initio simulations.

关键词： surface catalytic fields

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Local grid refinement in multigrid method for point contact problems of polycrystalline anisotropic material under dry and lubricated conditions

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Friction 2022年第12期10卷 2086-2110页

作者： Binbin ZHANG Tristan G.VLOGMAN Predrag ANDRIC Ton C.bor Cornelis H.VeNNeR Faculty of engineering Technology University of TwenteEnschede 7500AEthe Netherlands SKF Research and Technology Development Houten 3992AEthe Netherlands

Predicting rolling bearing fatigue life requires knowledge of the three-dimensional(3D)stress fields in the roller and raceway near the lubricated *** to the increasingly severe operating conditions,the effect of localized features such as surface roughness,subsurface inclusions,and even the crystallographic structure of the material becomes *** such detail requires(locally)extremely dense gridding in simulations,which in 3D is a major *** techniques have been demonstrated to be capable of solving such *** this study,multigrid techniques are shown to further increase the efficiency of the solution by exploiting local grid refinement while maintaining the simplicity of a uniform *** is achieved by employing increasingly finer grids only locally,where the highest resolution is *** are presented for dry contact and elastohydrodynamically lubricated contact cases,circular as well as elliptic,with varying crystallographic structure,and with surface *** results show that the developed algorithm is very well suited for detailed analysis,with also excellent prospects for computational diagnostics involving actual material crystallographic structure from electron backscatter diffraction measurements.

关键词： local grid refinement multigrid method polycrystalline anisotropic material dry and lubricated contact

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The Paley ilioischial limb modification of the Dega osteotomy

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World Journal of Pediatric Surgery 2020年第4期3卷 3-8页

作者： Noam bor eytan Dujovny Nimrod Rozen Guy Rubin Orthopaedic Department Emek Medical CenterAfulaIsrael Faculty of Medicine Emek Medical CenterHaifaIsrael

Background We aim to describe a modified Dega osteotomy technique in detail,emphasizing its eventual advantages in comparison to the original Dega osteotomy and‘San Diego’*** also present our related literature review on various osteotomy *** We reviewed the radiological indices of 27 dysplastic hips in 25 children with cerebral palsy and developmental dislocation of the hips(9 boys,16 girls;mean age,5 years)who underwent a modified Dega osteotomy according to *** Comparing the radiological indices results between our patients and those reported by the various authors in the literature,the data are almost *** The modified Dega osteotomy is the only technique wherein all two limbs of the triradiate cartilage are true,which becomes a single hinge where the osteotomy *** the similar results in the radiological indices between our patients and those in the literature,we still consider that the entire triradiate cartilage is a better hinge point for the iliac *** difference between the osteotomy adopted in our institution and the modality described by most authors in the literature is that the latter mostly ignore or miss the ischial limb of the triradiate cartilage.

关键词： osteotomy indices mostly

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Sex-specific life-history strategies among immature jumping spiders:Differences in body parameters and behavior

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Current Zoology 2023年第5期69卷 535-551页

作者： LászlóMezőfi Viktor Markó DóraÁgnes Taranyi Gábor Markó Institute of Plant Protection Hungarian University of Agriculture and Life SciencesBudapest 1118Hungary Institute of Viticulture and enology Hungarian University of Agriculture and Life SciencesBudapest 1118Hungary

Selection forces often generate sex-specific differences in various traits closely related to *** in adult spiders(Araneae),sexes often differ in coloration,body size,antipredator,or foraging behavior,such sex-related differences are less pronounced among ***,sex-specific life-history strategies may also be adaptive for ***,we hypothesized that among spiders,immature individuals show different life-history strategies that are expressed as sex-specific differences in body parameters and behavioral features,and also in their *** used immature individuals of a protandrous jumping spider,Carrhotus xanthogramma,and examined sex-related *** results showed that males have higher mass and larger prosoma than *** were more active and more risk tolerant than *** activity increased with time,and larger males tended to capture the prey faster than small ones,while females showed no such ***,females reacted to the threatening abiotic stimuli more with the increasing number of test *** both males and females,individuals with better body conditions tended to be more risk *** showed no sex-specific differences in interindividual behavioral consistency and in intraindividual behavioral variation in the measured behavioral ***,we also found evidence for behavioral syndromes(i.e.,correlation between different behaviors),where in males,only the activity correlated with the risk-taking behavior,but in females,all the measured behavioral traits were *** present study demonstrates that *** sexes follow different life-history strategies even before attaining maturity.

关键词： activity behavioral syndrome boldness intraindividual variability repeatability sexual dimorphism

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Catatonia as a putative nosological entity:A historical sketch

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World Journal of Psychiatry 2017年第3期7卷 177-183页

作者： Gábor Gazdag Rozalia Takács Gabor S Ungvari Szent István and Szent László Hospitals Budapest Department of Psychiatry and Psychotherapy Semmelweis University Medical School School of Doctoral Studies Semmelweis Uni-versity Psychiatric Outpatient Clinic Tóth Ilona Medical Service University of Notre Dame Australia/Marian Centre

Kahlbaum was the first to propose catatonia as a separate disease following the example of general paresis of the insane,which served as a model for establishing a nosological ***,Kahlbaum was uncertain about the nosological position of catatonia and considered it a syndrome,or "a temporary stage or a part of a complex picture of various disease forms".Until recently,the issue of catatonia as a separate diagnostic category was not entertained,mainly due to a misinterpretation of Kraepelin's influential views on catatonia as a subtype of *** concluded that patients presenting with persistent catatonic symptoms,which he called "genuine catatonic morbid symptoms",particularly including negativism,bizarre mannerisms,and stereotypes,had a poor prognosis similar to those of paranoid and hebephrenic ***,catatonia was classified as a subtype of dementia praecox/*** Kraepelin's influence on psychiatric nosology throughout the 20 th century,there have only been isolated attempts to describe and classify catatonia outside of the Kraepelinian *** example,the Wernicke-KleistLeonhard school attempted to comprehensively elucidate the complexities of psychomotor disturbances associated with major ***,the Leonhardian categories have never been subjected to the scrutiny of modern *** first three editions of the DSM included the narrow and simplified version of Kraepelin's catatonia *** developments in catatonia research are reflected in DSM-5,which includes three diagnostic categories: Catatonic Disorder due to Another Medical Condition,Catatonia Associated with another Mental Disorder(Catatonia Specifier),and Unspecified ***,the traditional category of catatonic schizophrenia has been *** Unspecified Catatonia category could encourage research exploring catatonia as an independent diagnostic entity.

关键词： Catatonia Psychomotor disturbances DSM-5 Nosology History

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Understanding the importance of autophagy in human diseases using Drosophila

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Journal of Genetics and Genomics 2019年第4期46卷 157-169页

作者： Arindam Bhattacharjee áron Szabó Tamás Csizmadia Hajnalka Laczkó-Dobos Gábor Juhász Institute of Genetics Biological Research Centre of the Hungarian Academy of Sciences Department of Anatomy Cell and Developmental BiologyE€otv€os Loránd University

Autophagy is a lysosome-dependent intracellular degradation pathway that has been implicated in the pathogenesis of various human diseases, either positively or negatively impacting disease outcomes depending on the specific context. The majority of medical conditions including cancer, neurodegenerative diseases, infections and immune system disorders and inflammatory bowel disease could probably benefit from therapeutic modulation of the autophagy machinery. Drosophila represents an excellent model animal to study disease mechanisms thanks to its sophisticated genetic toolkit, and the conservation of human disease genes and autophagic processes. Here, we provide an overview of the various autophagy pathways observed both in flies and human cells(macroautophagy, microautophagy and chaperone-mediated autophagy), and discuss Drosophila models of the above-mentioned diseases where fly research has already helped to understand how defects in autophagy genes and pathways contribute to the relevant pathomechanisms.

关键词： Drosophila Neurodegeneration Alzheimer’s disease Parkinson’s disease Cancer Inflammatory bowel disease Autophagy

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Crystallographically Selective Nanopatterning of Graphene on SiO_(2)

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Nano Research 2010年第2期3卷 110-116页

作者： Péter Nemes-Incze Gábor Magda Katalin Kamarás LászlóPéter Biró Research Institute for Technical Physics and Materials Science PO Box 49H-1525 BudapestHungary Budapest University of Technology and economics(BMe) PO Box 91H-1521 BudapestHungary Research Institute for Solid State Physics and Optics Hungarian Academy of SciencesPO Box 49H-1525 BudapestHungary

Graphene has many advantageous properties,but its lack of an electronic band gap makes this two-dimensional material impractical for many nanoelectronic applications,for example,field-effect *** problem can be circumvented by opening up a confinement-induced gap,through the patterning of graphene into ribbons having widths of a few *** electronic properties of such ribbons depend on both their size and the crystallographic orientation of the ribbon ***,etching processes that are able to differentiate between the zigzag and armchair type edge terminations of graphene are highly sought *** this contribution we show that such an anisotropic,dry etching reaction is possible and we use it to obtain graphene ribbons with zigzag *** demonstrate that the starting positions for the carbon removal reaction can be tailored at will with precision.

关键词： Graphene atomic force microscopy(AFM) etching nanoribbon zigzag

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