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Multidimensional thermally-induced transformation of nest-structured complex Au-Fe nanoalloys towards equilibrium

Nano Research 2022年第1期15卷 581-592页

作者： Jacob Johny Oleg Prymak Marius Kamp Florent Calvo Se-Ho Kim Anna Tymoczko Ayman El-Zoka Christoph Rehbock Ulrich Schurmann baptiste gault Lorenz Kienle Stephan Barcikowski Technical Chemistry I and Center for Nanointegration Duisburg-Essen(CENIDE) University of Duisburg-EssenEssen 45141Germany Inorganic Chemistry and Center for Nanointegration Duisburg-Essen(CENIDE) University of Duisburg-EssenEssen 45141Germany Institute for Materials Science Synthesis and Real StructureKiel UniversityKiel 24143Germany University Grenoble Alpes CNRSLiPhyGrenoble 38000France Max-Planck-Institut fur Eisenforschurtg GmbH Diisseldorf40237Germany Department of Materials Royal School of MineImperial College LondonLondon SW72AZUK

Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications owing to their enhanced catalytic,optical,and magnetic properties,which are often better than their monometallic *** of their properties strongly depend on their chemical composition,crystallographic structure,and phase ***,little is known of how their crystal structure,on the nanoscale,transforms over time at elevated temperatures,even though this knowledge is highly relevant in case nanoparticles are used in,e.g.,high-temperature ***-Fe is a promising bimetallic system where the low-cost and magnetic Fe is combined with catalytically active and plasmonic ***,we report on the in s/fi;temporal evolution of the crystalline ordering in Au-Fe nanoparticles,obtained from a modern laser ablation in liquids *** in-depth analysis,complemented by dedicated atomistic simulations,includes a detailed structural characterization by X-ray diffraction and transmission electron microscopy as well as atom probe tomography to reveal elemental distributions down to a single atom *** show that the Au-Fe nanoparticles initially exhibit highly complex internal nested nanostructures with a wide range of compositions,phase distributions,and size-depended *** elevated temperature induces a diffusion-controlled recrystallization and phase merging,resulting in the formation of a single face-centered-cubic ultrastructure in contact with a body-centered cubic phase,which demonstrates the metastability of these *** these unique nanostructures with nested features could be highly attractive from a fundamental viewpoint as they could give further insights into the nanoparticle formation mechanism under non-equilibrium ***,the in situ evaluation of the crystal structure changes upon heating is potentially relevant for high-temperature process utilization of bimetallic na

关键词： nanoparticles in situ atom probe tomography diffusion recrystallization atomistic simulation

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On strong-scaling and open-source tools for analyzing atom probe tomography data

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npj Computational Materials 2021年第1期7卷 148-157页

作者： Markus Kühbach Priyanshu Bajaj Huan Zhao Murat HÇelik Eric AJägle baptiste gault Max-Planck-Institut für Eisenforschung GmbH(MPIE) DüsseldorfGermany m4p material solutions GmbH MagdeburgGermany Institute for Advanced Simulation(IAS) Jülich Supercomputing Centre(JSC)JülichGermany Universität der Bundeswehr München NeubibergGermany Department of Materials Imperial College LondonRoyal School of MinesLondonUK

The development of strong-scaling computational tools for high-throughput methods with an open-source code and transparent metadata standards has successfully transformed many computational materials science *** such tools are mature already in the condensed-matter physics community,the situation is still very different for many *** probe tomography(APT)is one *** microscopy and microanalysis technique has matured into a versatile nano-analytical characterization tool with applications that range from materials science to geology and possibly ***,data science tools are required for extracting chemo-structural spatial correlations from the reconstructed point *** APT and other high-end analysis techniques,post-processing is mostly executed with proprietary software tools,which are opaque in their execution and have often limited *** development by members of the scientific community has improved the situation but compared to the sophistication in the field of computational materials science several gaps *** is particularly the case for open-source tools that support scientific computing hardware,tools which enable high-throughput workflows,and open welldocumented metadata standards to align experimental research better with the fair data stewardship *** this end,we introduce paraprobe,an open-source tool for scientific computing and high-throughput studying of point cloud data,here exemplified with *** show how to quantify uncertainties while applying several computational geometry,spatial statistics,and clustering tasks for post-processing APT datasets as large as two billion *** tools work well in concert with Python and HDF5 to enable several orders of magnitude performance gain,automation,and reproducibility.

关键词： hardware Python execution

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Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

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npj Computational Materials 2020年第1期6卷 76-88页

作者： Reza Darvishi Kamachali Alisson Kwiatkowski da Silva Eunan McEniry Dirk Ponge baptiste gault Jörg Neugebauer Dierk Raabe Federal Institute for Materials Research and Testing(BAM) Unter den Eichen 8712205 BerlinGermany Max-Planck-Institut für Eisenforschung GmbH Max-Planck-Straße 140237 DüsseldorfGermany Department of Materials Royal School of MinesImperial CollegePrince Consort RoadLondon SW72BPUK

Segregation to grain boundaries affects their cohesion,corrosion,and embrittlement and plays a critical role in heterogeneous *** order to quantitatively study segregation and low-dimensional phase separation at grain boundaries,here,we apply a density-based phase-field *** current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data,while the grain-boundary-density profile is obtained using atomistic *** 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 *** show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation *** jump corresponds to a spinodal phase separation at grain *** alloy compositions above the jump,we reveal an interfacial transient spinodal phase *** transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain *** proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries.

关键词： grain alloy separation

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