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A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: a new analysis of solute clustering in Al-alloys
journal contribution
posted on 2017-04-01, 00:00 authored by B Gault, X Y Cui, M P Moody, A V Ceguerra, A J Breen, Ross MarceauRoss Marceau, S P RingerSolute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were characterised by a combination of atom probe tomography and density functional theory, making use of a hybrid data type that combines lattice rectification and data completion to directly input experimental data into atomistic simulations. The clusters input to the atomistic simulations are thus observed experimentally, reducing the number of possible configurations. Our results show that spheroidal, compact clusters are more energetically favourable and more abundant.
History
Journal
Scripta MaterialiaVolume
131Pagination
93 - 97Publisher
Pergamon PressLocation
Oxford, Eng.Publisher DOI
ISSN
1359-6462Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2017, Acta MaterialiaUsage metrics
Categories
Keywords
Science & TechnologyTechnologyNanoscience & NanotechnologyMaterials Science, MultidisciplinaryMetallurgy & Metallurgical EngineeringScience & Technology - Other TopicsMaterials ScienceAtom probe tomographyDensity-functional theorySolute clustersAl-Cu-MgCU-MG ALLOYSROOM-TEMPERATURE PRECIPITATIONKINETIC MONTE-CARLO1ST-PRINCIPLES CALCULATIONSTOMOGRAPHYMODELSIMULATIONSMechanical EngineeringCondensed Matter Physics
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