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CPA descriptions of random Cu-Au alloys in comparison with SQS approach
- Source :
- Computational Materials Science. 128:302-309
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- The lattice constant, formation enthalpy, and elastic parameters of Cu 1 - x Au x (0 ⩽ x ⩽ 1) alloys in the face centered cubic crystallographic phase are investigated by using the first-principles exact muffin-tin orbitals and plane-wave pseudopotential methods in order to explore the effect of alloying with special focus on the impact of local lattice distortion (LLD) on the above properties. The compositional disorder is treated within the framework of the coherent potential approximation (CPA) and the special quasi-random structure (SQS) scheme. Calculations based on SQS and CPA show that, while LLD lowers significantly the formation enthalpy of Cu 1 - x Au x due to the large size mismatch between Cu and Au atoms, it has negligible influence on the lattice constants and elastic parameters. These findings confirm the reliability of CPA for computing the enthalpy changes upon isotropic and unisotropic lattice distortions in disordered alloys with sizable atomic size differences.
- Subjects :
- General Computer Science
Condensed matter physics
Chemistry
Enthalpy
General Physics and Astronomy
02 engineering and technology
General Chemistry
Cubic crystal system
021001 nanoscience & nanotechnology
01 natural sciences
Pseudopotential
Condensed Matter::Materials Science
Computational Mathematics
Lattice constant
Atomic radius
Atomic orbital
Mechanics of Materials
Lattice (order)
0103 physical sciences
Coherent potential approximation
General Materials Science
010306 general physics
0210 nano-technology
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 128
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........852057a1a02c900c2df23eb59784124a