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| 1 | Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials显示文摘Recently,high-entropy alloys(HEAs)have attracted wide attention due to their extraordinary materials properties.A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.Ab initio calculations have emerged as a powerful approach that complements experiment.However,for multicomponent alloys existing approaches suffer from the chemical complexity involved.In this work we propose a method for studying HEAs computationally.Our approach is based on the application of machine-learning potentials based on ab initio data in combination with Monte Carlo simulations.The high efficiency and performance of the approach are demonstrated on the prototype bcc NbMoTaW HEA.The approach is employed to study phase stability,phase transitions,and chemical short-range order.The importance of including local relaxation effects is revealed:they significantly stabilize single-phase formation of bcc NbMoTaW down to room temperature.Finally,a so-far unknown mechanism that drives chemical order due to atomic relaxation at ambient temperatures is discovered. | Tatiana Kostiuchenko Fritz Körmann Jörg Neugebauer Alexander Shapeev | 2019 | npj Computational Materials2019，，1： | 17 |
| 2 | Xen and the art of virtualization显示文摘 | Paul Barham Boris Dragovic Keir Fraser Steven Hand Tim Harris Alex Ho Rolf Neugebauer Ian Pratt Andrew Warfield | 2003 | ACM SIGOPS Operating Systems Review2003，，5： | 6 |
| 3 | 机床带传动装置的横向振动及其影响因素显示文摘分析了机床带传动装置的横向振动特性以及影响因素,在此基础上建立了数学模型,并用MATLAB编制了相应的仿真程序,利用该模型可以分析和仿真带传动的横向振动特性,为提高机床带传动装置的设计提供了一条有效途径。 | 李滨城 HIRSCH Andreas MAHN Uwe WEIDLICH Dieter NEUGEBAUER Reimund | 2004 | 华东船舶工业学院学报2004，18，6： | 6 |
| 4 | Epigenetic profiles of pre-diabetes transitioning to type 2 diabetes and nephropathy显示文摘AIM: To examine DNA methylation profiles in a longitudinal comparison of pre-diabetes mellitus(Pre-DM) subjects who transitioned to type 2 diabetes mellitus(T2DM).METHODS: We performed DNA methylation study in bisulphite converted DNA from Pre-DM(n = 11) at baseline and at their transition to T2 DM using Illumina Infinium Human Methylation27 Bead Chip, that enables the query of 27578 individual cytosines at Cp G loci throughout the genome, which are focused on the promoter regions of 14495 genes.RESULTS: There were 694 Cp G sites hypomethylated and 174 Cp G sites hypermethylated in progression from Pre-DM to T2 DM, representing putative genes involved in glucose and fructose metabolism, inflammation, oxidative and mitochondrial stress, and fatty acid metabolism. These results suggest that this high throughput platform is able to identify hundreds of prospective Cp G sites associated with diverse genes that may reflect differences in Pre-DM compared with T2 DM. In addition, there were Cp G hypomethylation changes associated with a number of genes that may be associated with development of complications of diabetes, such as nephropathy. These hypomethylation changes were observed in all of the subjects.CONCLUSION: These data suggest that some epigenomic changes that may be involved in the progression of diabetes and/or the development of complications may be apparent at the Pre-DM state or during the transition to diabetes. Hypomethylation of a number of genes related to kidney function may be an early marker for developing diabetic nephropathy. | Thomas A Vander Jagt Monica H Neugebauer Marilee Morgan Donald W Bowden Vallabh O Shah | 2015 | World Journal of Diabetes2015，6，9： | 5 |
| 5 | Experimental demonstration of linear and spinning Janus dipoles for polarisation-and wavelength-selective near-field coupling显示文摘The electromagnetic field scattered by nano-objects contains a broad range of wavevectors and can be efficiently coupled to waveguided modes.The dominant contribution to scattering from subwavelength dielectric and plasmonic nanoparticles is determined by electric and magnetic dipolar responses.Here,we experimentally demonstrate spectral and phase selective excitation of Janus dipoles,sources with electric and magnetic dipoles oscillating out of phase,in order to control near-field interference and directional coupling to waveguides.We show that by controlling the polarisation state of the dipolar excitations and the excitation wavelength to adjust their relative contributions,directionality and coupling strength can be fully tuned.Furthermore,we introduce a novel spinning Janus dipole featuring cylindrical symmetry in the near and far field,which results in either omnidirectional coupling or noncoupling.Controlling the propagation of guided light waves via fast and robust near-field interference between polarisation components of a source is required in many applications in nanophotonics and quantum optics. | Michela F.Picardi Martin Neugebauer Jorg S.Eismann Gerd Leuchs Peter Banzer Francisco J.Rodriguez-Fortuno Anatoly V.Zayats | 2019 | Light(Science & Applications)2019，8，1： | 4 |
| 6 | Laparoscopic splenectomy: the clinical practice guidelines of the European Association for Endoscopic Surgery (EAES)显示文摘 | B. Habermalz S. Sauerland G. Decker B. Delaitre J.-F. Gigot E. Leandros K. Lechner M. Rhodes G. Silecchia A. Szold E. Targarona P. Torelli E. Neugebauer | 2008 | Surgical Endoscopy2008，，4： | 3 |
| 7 | Feasibility and safety of EUS-guided cryothermal ablation in patients with locally advanced pancreatic cancer显示文摘 | Paolo Giorgio Arcidiacono Silvia Carrara Michele Reni Maria Chiara Petrone Stefano Cappio Gianpaolo Balzano Cinzia Boemo Stefano Cereda Roberto Nicoletti Markus Dominik Enderle Alexander Neugebauer Daniel von Renteln Axel Eickhoff Pier Alberto Testoni | 2012 | Gastrointestinal Endoscopy2012，，6： | 3 |
| 8 | Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg显示文摘We have investigated twin boundaries in double-lattice hexagonal close-packed metallic materials,focusing on their atomic geometry.Combining accurate ab-initio methods and large-scale atomistic simulations we address the following two fundamental questions:(i)What are the possible intrinsic twin boundary structures in hcp crystals?(ii)Are these structures stable against small distortions?In order to help end a decade-long controversy over the experimental observations of the atomic structures of twin boundaries,we have determined the energetics,spectra,and transition mechanisms of the twin boundaries.Our results confirm that the mechanical stability controls structures which are observed. | Zongrui Pei Xie Zhang Tilmann Hickel Martin Friak Stefanie Sandlobes Biswanath Dutta Jorg Neugebauer | 2017 | npj Computational Materials2017，，1： | 2 |
| 9 | Design and discovery of materials guided by theory and computation显示文摘Computational materials science and engineering has emerged as an interdisciplinary subfield spanning materials science and engineering,condensed matter physics,chemistry,mechanics and engineering in general.Modern materials research often requires a close integration of computation and experiments in order to fundamentally understand the materials structures and properties and their relation to synthesis and processing.A number of computational methods and tools at different spatiotemporal scales are now well established,ranging from electronic structure calculations based on density functional theory,1,2 atomic molecular dynamics3,4 and Monte Carlo techniques,5 phase-field method6–9 to continuum macroscopic approaches.Over the last few years,computational materials activities have been steadily moving from technique development and purely computational studies of materials towards discovering and designing new materials guided by computation,machine learning and data mining or by a closely tied combination of computational predictions and experimental validation.This movement is being further accelerated by the recent initiatives by various government agencies in the United States,Europe,China and other countries to pursue the materials genome initiative,10 integrated computational materials engineering11–13 as well as the‘Big Data’initiative. | Long-Qing Chen Li-Dong Chen Sergei V Kalinin Gerhard Klimeck Sanat K Kumar Jörg Neugebauer Ichiro Terasaki | 2015 | npj Computational Materials2015，，1： | 2 |
| 10 | Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries显示文摘Segregation to grain boundaries affects their cohesion,corrosion,and embrittlement and plays a critical role in heterogeneous nucleation.In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries,here,we apply a density-based phase-field model.The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data,while the grain-boundary-density profile is obtained using atomistic simulations.To benchmark the performance of the model,Mn grain-boundary segregation in the Fe–Mn system is studied.3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions.We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm.The jump corresponds to a spinodal phase separation at grain boundary.For alloy compositions above the jump,we reveal an interfacial transient spinodal phase separation.The transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain boundaries.The proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries. | Reza Darvishi Kamachali Alisson Kwiatkowski da Silva Eunan McEniry Dirk Ponge Baptiste Gault Jörg Neugebauer Dierk Raabe | 2020 | npj Computational Materials2020，，1： | 2 |
| 11 | Diagnosis and treatment of common bile duct stones (CBDS)显示文摘 | A. Paul B. Millat U. Holthausen S. Sauerland E. Neugebauer J. C. Berthou H.-J. Brambs J. E. Dominguez-Mu?oz P. Goh L. E. Hammarstr?m E. Lezoche J. Périssat P. Rossi M. A. R?thlin R. C. G. Russell P. Spinelli Y. Tekant | 1998 | Surgical Endoscopy1998，，6： | 2 |
| 12 | A machine learning approach to model solute grain boundary segregation显示文摘Even minute amounts of one solute atom per one million bulk atoms may give rise to qualitative changes in the mechanical response and fracture resistance of modern structural materials.These changes are commonly related to enrichment by several orders of magnitude of the solutes at structural defects in the host lattice.The underlying concept—segregation—is thus fundamental in materials science.To include it in modern strategies of materials design,accurate and realistic computational modelling tools are necessary.However,the enormous number of defect configurations as well as sites solutes can occupy requires models which rely on severe approximations.In the present study we combine a high-throughput study containing more than 1 million data points with machine learning to derive a computationally highly efficient framework which opens the opportunity to model this important mechanism on a routine basis. | Liam Huber Raheleh Hadian Blazej Grabowski Jörg Neugebauer | 2018 | npj Computational Materials2018，，1： | 2 |
| 13 | Temperature-dependent phonon spectra of magnetic random solid solutions显示文摘A first-principles-based computational tool for simulating phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed.The method takes fluctuations of force constants due to magnetic excitations as well as due to chemical disorder into account.The developed approach correctly predicts the experimentally observed unusual phonon hardening of a transverse acoustic mode in Fe–Pd an Fe–Pt Invar alloys with increasing temperature.This peculiar behavior,which cannot be explained within a conventional harmonic picture,turns out to be a consequence of thermal magnetic fluctuations.The proposed methodology can be straightforwardly applied to a wide range of materials to reveal new insights into physical behaviors and to design materials through computation,which were not accessible so far. | Yuji Ikeda Fritz Körmann Biswanath Dutta Abel Carreras Atsuto Seko Jörg Neugebauer Isao Tanaka | 2018 | npj Computational Materials2018，，1： | 2 |
| 14 | Xen and the art of virtualization显示文摘 | Paul Barham Boris Dragovic Keir Fraser Steven Hand Tim Harris Alex Ho Rolf Neugebauer Ian Pratt Andrew Warfield | 2003 | ACM SIGOPS Operating Systems Review2003，，5： | 2 |
| 15 | Association of the nitric oxide synthase gene polymorphism with an increased risk for progression to diabetic nephropathy in type 2 diabetes显示文摘 | Neugebauer S Baba T Watanabe T | | 0，，： | 2 |
| 16 | Hepatocyte growth factor induction of macrophage chemoattractant protein-1 and osteophyte-inducing factors in ostoarthritis 显示文摘 | Dankbar B Neugebauer K Wunrau C | 2007 | J Orthop Res2007，25，5： | 1 |
| 17 | Conjugated polymer-based prganic solar cells 显示文摘 | Guenes S Neugebauer H Sariciftci N S | 2007 | Chem Rev ( S0009-2665 )2007，107，： | 1 |
| 18 | Steroid controversy in sepsis and septic shock:a meta-analysis显示文摘 | Lefering R Neugebauer EA | 1995 | Crit Care Med1995，23，7： | 1 |
| 19 | Structure and proteinkinase C stimulating activities of Lactam analogues of human parathyroid hormone fragment显示文摘 | Neugebauer W Gagnon L Whitfield J etal | 1994 | Int J Peptide Protein Res1994，43，： | 1 |
| 20 | Pharmacokinetics and bioavailability of earvedilol in patients with liver eirrhosis显示文摘 | Neugebauer G Gabor M Reiff K | 1988 | Drugs1988，，： | 1 |
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