The effect of long-range order on the elastic properties of Cu3Au
Gui-Sheng Wang1, Erna Krisztina Delczeg-Czirjak, Qing-Miao Hu
1Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden. guisheng@kth.se
Abstract:
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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