Abstract
A combined statistical-mechanical and electronic-structure approach for the first-principles calculation of binary-alloy phase diagrams is presented. The grand partition function, constructed from volume-dependent internal energies obtained from local-density total-energy supercell calculations, permits the determination of the entropy and thus, in principle, all thermodynamic quantities. Illustrative results of first calculations for the Al-Li system show: (i) structural properties versus concentration in very good agreement with experiment and (ii) features on the Al-rich side of the phase diagram of the fcc solid solution which are important for alloy formation.
| Original language | English |
|---|---|
| Pages (from-to) | 5478-5482 |
| Number of pages | 5 |
| Journal | Physical Review B |
| Volume | 37 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 1988 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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First-principles electronic-structure approach for phase diagrams of binary alloys. / Podloucky, R.; Jansen, H. J F; Guo, X. Q.; Freeman, Arthur J.
In: Physical Review B, Vol. 37, No. 10, 1988, p. 5478-5482.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles electronic-structure approach for phase diagrams of binary alloys
AU - Podloucky, R.
AU - Jansen, H. J F
AU - Guo, X. Q.
AU - Freeman, Arthur J
PY - 1988
Y1 - 1988
N2 - A combined statistical-mechanical and electronic-structure approach for the first-principles calculation of binary-alloy phase diagrams is presented. The grand partition function, constructed from volume-dependent internal energies obtained from local-density total-energy supercell calculations, permits the determination of the entropy and thus, in principle, all thermodynamic quantities. Illustrative results of first calculations for the Al-Li system show: (i) structural properties versus concentration in very good agreement with experiment and (ii) features on the Al-rich side of the phase diagram of the fcc solid solution which are important for alloy formation.
AB - A combined statistical-mechanical and electronic-structure approach for the first-principles calculation of binary-alloy phase diagrams is presented. The grand partition function, constructed from volume-dependent internal energies obtained from local-density total-energy supercell calculations, permits the determination of the entropy and thus, in principle, all thermodynamic quantities. Illustrative results of first calculations for the Al-Li system show: (i) structural properties versus concentration in very good agreement with experiment and (ii) features on the Al-rich side of the phase diagram of the fcc solid solution which are important for alloy formation.
UR - http://www.scopus.com/inward/record.url?scp=4243669434&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=4243669434&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.37.5478
DO - 10.1103/PhysRevB.37.5478
M3 - Article
VL - 37
SP - 5478
EP - 5482
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 10
ER -