TY  - JOUR
A1  - Staab, Thorsten E. M.
A1  - Folegati, Paola
A1  - Wolfertz, Iris
A1  - Puska, Martti J.
T1  - Stability of Cu-precipitates in Al-Cu alloys
JF  - Applied Sciences
N2  - 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.
KW  - aluminum copper alloys
KW  - Guinier-Preston zones
KW  - precipitates
KW  - ab initio calculations
KW  - DFT-LDA
Y1  - 2018
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-176866
VL  - 8
IS  - 6
ER  -