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Effective cluster interactions and pre-precipitate morphology in binary Al-based alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Lulea Univ Technol, Appl Phys, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden.; Nosov Magnitogorsk State Tech Univ, Lab Mech Gradient Nanomat, Magnitogorsk 455000, Russia..ORCID iD: 0000-0001-8629-5193
Natl Res Ctr Kurchatov Inst, Moscow 123182, Russia.;Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia..
RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia.;Inst Quantum Mat Sci, Ekaterinburg 620107, Russia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. RAS, Ural Div, Inst Met Phys, Ekaterinburg 620219, Russia..
2019 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 179, p. 70-84Article in journal (Refereed) Published
Abstract [en]

The strengthening by coherent, nano-sized particles of metastable phases (pre-precipitates) continues to be the main design principle for new high-performance aluminium alloys. To describe the formation of such pre-precipitates in Al-Cu, Al-Mg, Al-Zn, and Al-Si alloys, we carry out cluster expansions of ab initio calculated energies for supercell models of the dilute binary Al-rich solid solutions. Effective cluster interactions, including many-body terms and strain-induced contributions due to the lattice relaxations around solute atoms, are thus systematically derived. Monte Carlo and statistical kinetic theory simulations, parameterized with the obtained effective cluster interactions, are then performed to study the early stages of decomposition in the binary Al-based solid solutions. We show that this systematic approach to multi-scale modelling is capable of incorporating the essential physical contributions (usually referred to as atomic size and electronic structure factors) to the free energy, and is therefore able to correctly describe the ordering temperatures, atomic structures, and morphologies of pre-precipitates in the four studied alloy systems. reserved.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2019. Vol. 179, p. 70-84
Keywords [en]
Aluminium-based alloys, Guinier-Preston zones, Ab initio based modeling
National Category
Materials Engineering
Research subject
Materials Science and Engineering
Identifiers
URN: urn:nbn:se:kth:diva-262770DOI: 10.1016/j.actamat.2019.08.011ISI: 000488417400007Scopus ID: 2-s2.0-85070954777OAI: oai:DiVA.org:kth-262770DiVA, id: diva2:1363054
Note

QC 20191022

Available from: 2019-10-22 Created: 2019-10-22 Last updated: 2019-11-26Bibliographically approved

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Gorbatov, O. I.

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