Ground state searches in fcc intermetallics
- Lawrence Berkeley Lab., CA (United States)
- Massachusetts Inst. of Tech., Cambridge, MA (United States)
- Nancy-1 Univ., 54 (France). Lab. de Physique du Solide
A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration.
- Research Organization:
- Lawrence Berkeley Lab., CA (United States)
- Sponsoring Organization:
- DOE; NSF; NATO; USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States); North Atlantic Treaty Organization, Brussels (Belgium)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5846564
- Report Number(s):
- LBL-31831; CONF-911202--61; ON: DE92008300; CNN: 0512/88; INT-8815493
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360102* -- Metals & Alloys-- Structure & Phase Studies
665000 -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
ELECTRONIC STRUCTURE
ENERGY LEVELS
GROUND STATES
HAMILTONIANS
INTERMETALLIC COMPOUNDS
MATHEMATICAL OPERATORS
PHASE STABILITY
QUANTUM OPERATORS
STABILITY