检索结果-南通市图书馆

npj Computational Materials 2019年第1期5卷 547-553页

作者： Alfred Ludwig Chair for Materials Discovery and Interfaces Institute for MaterialsFaculty of Mechanical EngineeringRuhr University BochumBochumGermany zgh Ruhr University BochumBochumGermany

This perspective provides an experimentalist’s view on materials discovery in multinary materials systems—from nanoparticles over thin films to bulk—based on combinatorial thin-film synthesis and high-throughput characterization in connection with highthroughput calculations and materials *** multinary materials systems as well as composition gradients which cover all materials compositions necessary for verification/falsification of hypotheses and predictions are efficiently fabricated by combinatorial synthesis of thin-film materials *** high-quality high-throughput characterization methods enable comprehensive determination of compositional,structural and(multi)functional properties of the materials contained in the *** created multidimensional datasets enable data-driven materials discoveries and support efficient optimization of newly identified materials,using combinatorial ***,these datasets are the basis for multifunctional existence diagrams,comprising correlations between composition,processing,structure and properties,which can be used for the design of future materials.

关键词： synthesis film characterization

Phase constitution of the noble metal thin-film complex solid solution system Ag-Ir-Pd-Pt-Ru in dependence of elemental compositions and annealing temperatures

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Nano Research 2022年第6期15卷 4827-4836页

作者： Bin Xiao Xiao Wang Alan Savan Alfred Ludwig Materials Discovery and Interfaces Institute for MaterialsRuhr University Bochum44780 BochumGermany Zentrum für Grenzflächendominierte Höchstleistungswerkstoffe(zgh) Ruhr University Bochum44780 BochumGermany

Multiple-principal element alloys hold great promise for multifunctional material discovery(e.g.,for novel electrocatalysts based on complex solid solutions)in a virtually unlimited compositional ***,the phase constitution of the noble metal system Ag-Ir-Pd-Pt-Ru was investigated over a large compositional range in the quinary composition space and for different annealing temperatures from 600 to 900°C using thin-film materials ***-dependent X-ray diffraction mapping of the asdeposited thin-film materials library indicates different phases being present across the composition space(face-centered cubic(fcc),hexagonal close packed(hcp)and mixed fcc+hcp),which are strongly dependent on the Ru *** general,low Ru contents promote the fcc phase,whereas high Ru contents favor the formation of an hcp solid-solution ***,a temperature-induced phase transformation study was carried out for a selected measurement area of fcc-Ag_(5)Ir_(8)Pd_(56)Pt_(8)Ru_(23).With increasing temperature,the initial fcc phase transforms to an intermediate C14-type Laves phase at 360°C,and then to hcp when the temperature reaches 510°*** formation and disappearance of the hexagonal Laves phase,which covers a wide temperature range,plays a crucial role of bridging the fcc to hcp phase *** obtained composition,phase and temperature data are transformed into phase maps which could be used to guide theoretical studies and lay a basis for tuning the functional properties of these materials.

关键词： noble metal high-entropy alloys phase transformation combinatorial synthesis and high-throughput characterization

Deep learning for visualization and novelty detection in large X-ray diffraction datasets

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

npj Computational Materials 2021年第1期7卷 942-947页

作者： Lars Banko Phillip M.Maffettone Dennis Naujoks Daniel Olds Alfred Ludwig Materials Discovery and Interfaces Institute for MaterialsRuhr University BochumBochumGermany National Synchrotron Light Source II Brookhaven National LaboratoryUptonNYUSA zgh Center for Interface-Dominated High Performance MaterialsRuhr University BochumBochumGermany

We apply variational autoencoders(VAE)to X-ray diffraction(XRD)data analysis on both simulated and experimental thin-film *** show that crystal structure representations learned by a VAE reveal latent information,such as the structural similarity of textured diffraction *** other artificial intelligence(AI)agents are effective at classifying XRD data into known phases,a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know:it can rapidly identify data outside the distribution it was trained on,such as novel phases and *** capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both‘on-the-fly’and during post hoc analysis.

关键词： VAE uniquely latent

Searching novel complex solid solution electrocatalysts in unconventional element combinations

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Nano Research 2022年第6期15卷 4780-4784页

作者： Olga A.Krysiak Simon Schumacher Alan Savan Wolfgang Schuhmann Alfred Ludwig Corina Andronescu Analytical Chemistry-Center for Electrochemical Sciences(CES) Faculty of Chemistry and BiochemistryRuhr University BochumUniversitätsstr.150D-44780 BochumGermany Chemical Technology Ⅲ Faculty of ChemistryCarl-Benz-Straße 199D-47057 DuisburgGermany CENIDE-Center for Nanointegration University Duisburg Essen Carl-Benz-Straße 199D-47057 DuisburgGermany Chair for Materials Discovery and Interfaces Institute for MaterialsFaculty of Mechanical EngineeringRuhr University BochumUniversitätsstr.150D-44780 BochumGermany zgh Ruhr University BochumUniversitätsstr.150D-44780 BochumGermany

Despite outstanding accomplishments in catalyst discovery,finding new,more efficient,environmentally neutral,and noble metalfree catalysts remains challenging and ***,complex solid solutions consisting of at least five different elements and often named as high-entropy alloys have emerged as a new class of electrocatalysts for a variety of *** multicomponent combinations of elements facilitate tuning of active sites and catalytic *** optimal catalyst composition remains difficult,making testing of a very high number of them *** present the high-throughput screening of the electrochemical activity of thin film material libraries prepared by combinatorial co-sputtering of metals which are commonly used in catalysis(Pd,Cu,Ni)combined with metals which are not commonly used in catalysis(Ti,Hf,Zr).Introducing unusual elements in the search space allows discovery of catalytic activity for hitherto unknown *** libraries with very similar composition spreads can show different activities *** trends for different *** order to address the inherent challenge of the huge combinatorial material space and the inability to predict active electrocatalyst compositions,we developed a high-throughput process based on co-sputtered material libraries,and performed high-throughput characterization using energy dispersive X-ray spectroscopy(EDS),scanning transmission electron microscopy(SEM),X-ray diffraction(XRD)and conductivity measurements followed by electrochemical screening by means of a scanning droplet *** results show surprising material compositions with increased activity for the oxygen reduction reaction and the hydrogen evolution *** data are important input data for future data-driven materials prediction.

关键词： high-entropy alloys electrocatalysis high-throughput screening thin films hydrogen evolution reaction oxygen reduction reaction