Back to Search
Start Over
Effective site energy and cluster expansion approaches for the study of phase diagrams
- Source :
- Physical Review B, Physical Review B, American Physical Society, 2021, 104, ⟨10.1103/physrevb.104.014111⟩
- Publication Year :
- 2021
- Publisher :
- American Physical Society (APS), 2021.
-
Abstract
- We apply the cluster expansion (CE) method to determine the effective cluster interactions (ECIs) from a simple energetic model that depends on both local and global composition. This model is defined by the site energies of random solid solutions of a one-dimensional alloy Co-Pt. We explore how these local and global dependencies are reflected on the cluster interactions. The energies of the structures are not well reproduced with concentration-independent interactions. Moreover, the interactions have a larger range than the energetic model which is limited to the nearest neighbors. This problem does not seem to have been addressed until now. By fitting the ECIs on the site energies we suggest a mean-field type weighting of the excess variables present in large clusters size. We show that the site energy formalism controls the clusters size required for CE convergence and their concentration dependence. Finally, we take advantage of the site energy formalism to describe the elastic and chemical effects that control the thermodynamics of the alloy as a function of the ECIs.
- Subjects :
- Physics
Range (particle radiation)
[CHIM.MATE]Chemical Sciences/Material chemistry
02 engineering and technology
Function (mathematics)
021001 nanoscience & nanotechnology
01 natural sciences
[PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Weighting
0103 physical sciences
Convergence (routing)
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Cluster (physics)
Statistical physics
010306 general physics
0210 nano-technology
Phase diagram
Cluster expansion
Solid solution
Subjects
Details
- ISSN :
- 24699969 and 24699950
- Volume :
- 104
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi.dedup.....76226155b0176f60b1dd0594e27f7b95