The effect of long-range order on the elastic properties of Cu3Au.
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.
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden. guisheng@kth.se
Gui-Sheng
GS
Wang
Erna Krisztina
EK
Delczeg-Czirjak
Qing-Miao
QM
Hu
Kalevi
K
Kokko
Börje
B
Johansson
Levente
L
Vitos
D000497:Alloys / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D003461:Crystallography; D004548:Elasticity; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical
D000497:Alloys; D006046:Gold; D003300:Copper