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The effect of long-range order on the elastic properties of Cu3Au
- Source :
- Journal of Physics: Condensed Matter. 25:085401
- Publication Year :
- 2013
- Publisher :
- IOP Publishing, 2013.
-
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.
- Subjects :
- Crystallography
Condensed matter physics
Chemistry
02 engineering and technology
Crystal structure
Cubic crystal system
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Elasticity
Models, Chemical
Atomic orbital
Ab initio quantum chemistry methods
Lattice (order)
0103 physical sciences
Alloys
Coherent potential approximation
General Materials Science
Gold
Elasticity (economics)
010306 general physics
0210 nano-technology
Copper
Randomness
Subjects
Details
- ISSN :
- 1361648X and 09538984
- Volume :
- 25
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter
- Accession number :
- edsair.doi.dedup.....d52b99c68715a04a6d663150b9eff818