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Atomistic simulations of early stage clusters in AlMg alloys

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Atomistic simulations of early stage clusters in AlMg alloys. / Kleiven, David; Ødegård, Olve L.; Laasonen, Kari; Akola, Jaakko.

In: Acta Materialia, Vol. 166, 31.12.2018, p. 484-492.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Kleiven, D, Ødegård, OL, Laasonen, K & Akola, J 2018, 'Atomistic simulations of early stage clusters in AlMg alloys' Acta Materialia, vol. 166, pp. 484-492. https://doi.org/10.1016/j.actamat.2018.12.050

APA

Kleiven, D., Ødegård, O. L., Laasonen, K., & Akola, J. (2018). Atomistic simulations of early stage clusters in AlMg alloys. Acta Materialia, 166, 484-492. https://doi.org/10.1016/j.actamat.2018.12.050

Vancouver

Kleiven D, Ødegård OL, Laasonen K, Akola J. Atomistic simulations of early stage clusters in AlMg alloys. Acta Materialia. 2018 Dec 31;166:484-492. https://doi.org/10.1016/j.actamat.2018.12.050

Author

Kleiven, David ; Ødegård, Olve L. ; Laasonen, Kari ; Akola, Jaakko. / Atomistic simulations of early stage clusters in AlMg alloys. In: Acta Materialia. 2018 ; Vol. 166. pp. 484-492.

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@article{569c9d4ec59a417ea7f1f651ec2b4015,
title = "Atomistic simulations of early stage clusters in AlMg alloys",
abstract = "The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy (∼1 meV/atom). The atomistic simulations are used to model the AlMg phase diagram, phase boundaries and the initial solute clustering at different compositions and temperatures. The obtained free energies of formation for the FCC, HCP and γ-phase are in accordance with the experimental phase diagram. The calculations demonstrate the formation of Guinier-Preston (GP) zones of Al3Mg (L12 phase) within the Al matrix under varying conditions. The computed transition temperatures where the ordered structures dissolve are approximately 50K higher than experimental data. The free energy barriers associated with the formation of GP-zones increase as the solute (Mg) concentrations are reduced and the temperature is increased.",
keywords = "Nucleation, Cluster expansion, Microstructure, Atomistic modelling, Aluminium alloys",
author = "David Kleiven and {\O}deg{\aa}rd, {Olve L.} and Kari Laasonen and Jaakko Akola",
year = "2018",
month = "12",
day = "31",
doi = "10.1016/j.actamat.2018.12.050",
language = "English",
volume = "166",
pages = "484--492",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "Elsevier",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Atomistic simulations of early stage clusters in AlMg alloys

AU - Kleiven, David

AU - Ødegård, Olve L.

AU - Laasonen, Kari

AU - Akola, Jaakko

PY - 2018/12/31

Y1 - 2018/12/31

N2 - The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy (∼1 meV/atom). The atomistic simulations are used to model the AlMg phase diagram, phase boundaries and the initial solute clustering at different compositions and temperatures. The obtained free energies of formation for the FCC, HCP and γ-phase are in accordance with the experimental phase diagram. The calculations demonstrate the formation of Guinier-Preston (GP) zones of Al3Mg (L12 phase) within the Al matrix under varying conditions. The computed transition temperatures where the ordered structures dissolve are approximately 50K higher than experimental data. The free energy barriers associated with the formation of GP-zones increase as the solute (Mg) concentrations are reduced and the temperature is increased.

AB - The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy (∼1 meV/atom). The atomistic simulations are used to model the AlMg phase diagram, phase boundaries and the initial solute clustering at different compositions and temperatures. The obtained free energies of formation for the FCC, HCP and γ-phase are in accordance with the experimental phase diagram. The calculations demonstrate the formation of Guinier-Preston (GP) zones of Al3Mg (L12 phase) within the Al matrix under varying conditions. The computed transition temperatures where the ordered structures dissolve are approximately 50K higher than experimental data. The free energy barriers associated with the formation of GP-zones increase as the solute (Mg) concentrations are reduced and the temperature is increased.

KW - Nucleation

KW - Cluster expansion

KW - Microstructure

KW - Atomistic modelling

KW - Aluminium alloys

U2 - 10.1016/j.actamat.2018.12.050

DO - 10.1016/j.actamat.2018.12.050

M3 - Article

VL - 166

SP - 484

EP - 492

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

ER -