Effective cluster interactions from cluster-variation formalism. I

M. Asta, C. Wolverton, D. de Fontaine, and H. Dreyssé
Phys. Rev. B 44, 4907 – Published 1 September 1991
PDFExport Citation

Abstract

States of (partial) order in binary-alloy systems are described by means of expansions in a complete set of orthogonal cluster functions. The expectation value of the energy of such systems can then be expressed as a bilinear form in multisite correlation variables and effective cluster interactions (ECI’s), as originally proposed by Sanchez, Ducastelle, and Gratias [Physica A 128, 334 (1984)]. It is shown that ECI’s are defined as interchange energies averaged over all atomic configurations with a fixed concentration or over all configurations and concentrations, depending on the orthogonal expansion considered. The former averaging process leads to concentration-dependent ECI’s, the latter to concentration-independent ECI’s. From their formal definitions, certain relations will be shown to hold between the interactions derived in the two averaging schemes in the thermodynamic limit. In particular, an interesting convergence criterion is established for the concentration-dependent ECI’s.

  • Received 14 February 1991

DOI:https://doi.org/10.1103/PhysRevB.44.4907

©1991 American Physical Society

Authors & Affiliations

M. Asta and C. Wolverton

  • Department of Physics, University of California, Berkeley, Berkeley, California 94720
  • Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, Berkeley, California 94720

D. de Fontaine

  • Department of Materials Science and Mineral Engineering, University of California, Berkeley, Berkeley, California 94720
  • Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, Berkeley, California 94720

H. Dreyssé

  • Laboratoire de Physique du Solide, Université de Nancy, Vandoeuvre les Nancy, France

See Also

Effective cluster interactions from cluster-variation formalism. II

C. Wolverton, M. Asta, H. Dreyssé, and D. de Fontaine
Phys. Rev. B 44, 4914 (1991)

References (Subscription Required)

Click to Expand
Issue

Vol. 44, Iss. 10 — 1 September 1991

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×