Electronic structure theory of alloy phase stability

Conference · Mon Aug 24 00:00:00 EDT 1992

OSTI ID:6702069

Turchi, P E.A.; Sluiter, M

We present a brief overview of the advanced methodology which has been developed and applied to the study of phase stability properties in substitutional alloys. The approach is based on the real space version of the Generalized Perturbation Method 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, or with Monte-Carlo simulations. We show that this approach is well suited for studying ground state properties of substitutional alloys, for calculating energies of idealized interfaces and antiphase boundaries, and finally to compute alloy phase diagrams.

• Research Organization: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6702069
• Report Number(s): UCRL-JC-109658; CONF-920927--2; ON: DE93009547
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104 -- Metals & Alloys-- Physical Properties
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
CALCULATION METHODS
CRYSTAL MODELS
ELECTRONIC STRUCTURE
HAMILTONIANS
ISING MODEL
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MONTE CARLO METHOD
PHASE STABILITY
QUANTUM OPERATORS
SCATTERING
STABILITY