Electronic structure of substitutionally disordered alloys: Direct configurational averaging
Conference
·
OSTI ID:6958448
The method of direct configurational averaging (DCA) has been proposed to study the electronic structure of disordered alloys. Local density of states and band structure energies are obtained by averaging over a small number of configrations within a tight-binding Hamiltonian. Effective cluster interactions, the driving quantities for ordering in solids, are computed for various alloys using a tight-binding form of the linearized muffin-tin orbital method (TB-LMTO). The DCA calculations are used to determine various energetic and thermodynamic quantities for binary and ternasy alloys. (Pd, Rh, V).
- Research Organization:
- Lawrence Berkeley Lab., CA (United States)
- Sponsoring Organization:
- DOE; NATO; NSF; USDOE, Washington, DC (United States); North Atlantic Treaty Organization, Brussels (Belgium); National Science Foundation, Washington, DC (United States)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6958448
- Report Number(s):
- LBL-32829; CONF-920402--65; ON: DE93002548; CNN: 0512/88; INT-8815493
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
665000 -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOY SYSTEMS
ALLOYS
BINARY ALLOY SYSTEMS
CONFIGURATION INTERACTION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ENERGY
FCC LATTICES
FORMATION FREE ENERGY
FREE ENERGY
INTERACTIONS
PAIRING INTERACTIONS
PALLADIUM ALLOYS
PHYSICAL PROPERTIES
PLATINUM METAL ALLOYS
RHODIUM ALLOYS
TERNARY ALLOY SYSTEMS
THERMODYNAMIC PROPERTIES
VANADIUM ALLOYS
360104* -- Metals & Alloys-- Physical Properties
665000 -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOY SYSTEMS
ALLOYS
BINARY ALLOY SYSTEMS
CONFIGURATION INTERACTION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ENERGY
FCC LATTICES
FORMATION FREE ENERGY
FREE ENERGY
INTERACTIONS
PAIRING INTERACTIONS
PALLADIUM ALLOYS
PHYSICAL PROPERTIES
PLATINUM METAL ALLOYS
RHODIUM ALLOYS
TERNARY ALLOY SYSTEMS
THERMODYNAMIC PROPERTIES
VANADIUM ALLOYS