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Phase Transformations in Hexagonal-Close-Packed Alloys: Analysis with the Cluster Variation Method

Published online by Cambridge University Press:  01 January 1992

Ryan Mccormack,
Mark Asta,
Gerbrand Ceder and
Didier de Fontaine
Ryan Mccormack
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Mark Asta
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Gerbrand Ceder
Affiliation:
Department of Materials Science, Massachusetts Institute of Technology, Cambridge, MA 02139
Didier de Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
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Abstract

We present a study of the hexagonal close-packed (hcp) Ising model for binary alloys within the cluster variation approximation. Groundstates of order stabilized by nearest-neighbor (NN) pair, triplet, and tetrahedron interactions were determined using the cluster configuration polyhedron method; no previous hcp ground-state study has considered all of these interactions. We predict physically realizable groundstates with stoichiometries A, AB (3 distinct structures), A2B, A3B, and A4B3. The previously unpredictedA4B3 structure is stabilized by multiatom (i.e. triplet, tetrahedron) interactions, while the others are stabilized by the two NN pair interactions. The Cluster Variation Method (CVM) was used to calculate the finite-temperature phase-equilibria for prototypical binary alloys. We present the first ordering phase diagrams computed with the CVM which contain all relevant groundstates for both isotropic and anisotropic NN pair interactions.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992, 395
Copyright
Copyright © Materials Research Society 1993

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References

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