A1 Refereed original research article in a scientific journal
The effect of long-range order on the elastic properties of Cu3Au
Authors: Gui-Sheng Wang, Erna Krisztina Delczeg-Czirjak, Qing-Miao Hu, Kalevi Kokko, Börje Johansson, Levente Vitos
Publisher: IOP PUBLISHING LTD
Publication year: 2013
Journal: Journal of Physics: Condensed Matter
Journal name in source: JOURNAL OF PHYSICS-CONDENSED MATTER
Journal acronym: J PHYS-CONDENS MAT
Article number: ARTN 085401
Number in series: 8
Volume: 25
Issue: 8
Number of pages: 10
ISSN: 0953-8984
DOI: https://doi.org/10.1088/0953-8984/25/8/085401
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.
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.
Downloadable publication This is an electronic reprint of the original article. |  |
UTU Research Portal