A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
The effect of long-range order on the elastic properties of Cu3Au
Tekijät: Gui-Sheng Wang, Erna Krisztina Delczeg-Czirjak, Qing-Miao Hu, Kalevi Kokko, Börje Johansson, Levente Vitos
Kustantaja: IOP PUBLISHING LTD
Julkaisuvuosi: 2013
Journal: Journal of Physics: Condensed Matter
Tietokannassa oleva lehden nimi: JOURNAL OF PHYSICS-CONDENSED MATTER
Lehden akronyymi: J PHYS-CONDENS MAT
Artikkelin numero: ARTN 085401
Numero sarjassa: 8
Vuosikerta: 25
Numero: 8
Sivujen määrä: 10
ISSN: 0953-8984
DOI: https://doi.org/10.1088/0953-8984/25/8/085401
Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures ranging from the fully ordered L1(2) to the random face centered cubic lattice. It is shown that the theoretical elastic constants follow a clear trend with the degree of chemical order: namely, C-11 and C-12 decrease, whereas C-44 remains nearly constant with increasing disorder. The present results are in line with the experimental findings that the impact of the chemical ordering on the fundamental elastic parameters is close to the resolution of the available experimental and theoretical tools.
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