Real space multiple scattering description of alloy phase stability
We present a brief overview of the advanced methodology which has been recently developed to study phase properties of substitutional alloys, order-disorder phenomena and structural transformations. The approach is based on the real space version of the Generalized Perturbation Method, first introduced by Ducastelle and Gautier, within the Korringa-Kohn-Rostoker multiple scattering formulation of the Coherent Potential Approximation. Temperature effects are taken into account with a generalized meanfield approach, namely the Cluster Variation Method. The viability and the predictive power of such a scheme will be illustrated by a few examples, among them: (1) the ground state properties of alloys, in particular the ordering tendencies for a series of equiatomic bcc-based alloys, (2) the computation of alloy phase diagrams with the case of fcc and bcc-based Ni-Al alloys, (3) the calculation of antiphase boundary energies and interfacial energies, and (4) the stability of artificial ordered superlattices.
- Research Organization:
- Lawrence Livermore National Lab., CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 10130768
- Report Number(s):
- UCRL-JC-107695; CONF-911202-65; ON: DE92009680
- Resource Relation:
- Conference: Annual fall meeting of the Materials Research Society (MRS),Boston, MA (United States),2-6 Dec 1991; Other Information: PBD: 3 Feb 1992
- Country of Publication:
- United States
- Language:
- English
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