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Open AccessArticle

Stability of Cu-Precipitates in Al-Cu Alloys

LCTM, Universität Würzburg, Röntgenring 11, D-97070 Würzburg, Germany
Politecnico Milano, Polo di Como, Via Anzani 42, I-22100 Como, Italy
HISKP, Universität Bonn, Nußallee 14-16, D-53115 Bonn, Germany
Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Appl. Sci. 2018, 8(6), 1003;
Received: 30 May 2018 / Revised: 9 June 2018 / Accepted: 9 June 2018 / Published: 20 June 2018
(This article belongs to the Special Issue Mechanical Behaviour of Aluminium Alloys)
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. View Full-Text
Keywords: aluminum copper alloys; Guinier-Preston zones; precipitates; ab initio calculations; DFT-LDA aluminum copper alloys; Guinier-Preston zones; precipitates; ab initio calculations; DFT-LDA
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MDPI and ACS Style

Staab, T.E.M.; Folegati, P.; Wolfertz, I.; Puska, M.J. Stability of Cu-Precipitates in Al-Cu Alloys. Appl. Sci. 2018, 8, 1003.

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