Cluster expansion of fcc Pd-V intermetallics

Conference · Sat Jun 01 00:00:00 EDT 1991

OSTI ID:5296099

de Fontaine, D; Wolverton, C; Ceder, G ^[1]; Dreysse, H ^[2]

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1. Lawrence Berkeley Lab., CA (United States)
2. Nancy-1 Univ., 54 (France). Lab. de Physique du Solide

A cluster expansion is used to compute fcc ground states from first principles for the Pd-V system. Intermetallic structures are not assumed but derived rigorously by minimizing the configurational energy subject to linear constraints. A large number of concentration-independent interactions are calculated by the method of direct configurational averaging. Agreement with the fcc-based portion of the experimentally-determined Pd-V phase diagram is quite satisfactory. 25 refs., 2 figs.

• Research Organization: Lawrence Berkeley Lab., CA (United States)
• Sponsoring Organization: USDOE; National Science Foundation (NSF); USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5296099
• Report Number(s): LBL-31085; CONF-9106275-3; ON: DE92000842; CNN: NATO 0512/88; NSF INT-8815493
• Resource Relation: Conference: NATO advanced research workshop, Irsee (Germany), 23-29 Jun 1991
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
PALLADIUM ALLOYS
ELECTRONIC STRUCTURE
PHASE STUDIES
VANADIUM ALLOYS
FCC LATTICES
GROUND STATES
INTERMETALLIC COMPOUNDS
SOLID CLUSTERS
ALLOYS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ENERGY LEVELS
PLATINUM METAL ALLOYS
360102* - Metals & Alloys- Structure & Phase Studies
360104 - Metals & Alloys- Physical Properties