Stability of Cu-precipitates in Al-Cu alloys

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2018-06-20
Major/Subject
Mcode
Degree programme
Language
en
Pages
1-13
Series
Applied Sciences (Switzerland), Volume 8, issue 6
Abstract
We present first principle calculations on formation and binding energies for Cu and Zn as solute atoms forming small clusters up to nine atoms in Al-Cu and Al-Zn alloys. We employ a density-functional approach implemented using projector-augmented waves and plane wave expansions. We find that some structures, in which Cu atoms are closely packed on (100)-planes, turn out to be extraordinary stable. We compare the results with existing numerical or experimental data when possible. We find that Cu atoms precipitating in the form of two-dimensional platelets on (100)-planes in the fcc aluminum are more stable than three-dimensional structures consisting of the same number of Cu-atoms. The preference turns out to be opposite for Zn in Al. Both observations are in agreement with experimental observations.
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Keywords
Ab initio calculations, Aluminum copper alloys, DFT-LDA, Guinier-Preston zones, Precipitates
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Citation
Staab , T E M , Folegati , P , Wolfertz , I & Puska , M J 2018 , ' Stability of Cu-precipitates in Al-Cu alloys ' , Applied Sciences (Switzerland) , vol. 8 , no. 6 , 1003 , pp. 1-13 . https://doi.org/10.3390/app8061003