Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations

Journal Article · Fri Jul 01 00:00:00 EDT 2005 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.72.020104· OSTI ID:20719117

Blum, Volker; Zunger, Alex ^[1]

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1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

We predict ground states of the refractory alloys Nb-Mo, Nb-W, Ta-Mo, and Ta-W by combining first-principles calculated energies of > or approx. 50 configurations for each system with a 'mixed-basis cluster expansion', whose interaction types are chosen with a genetic algorithm search. We find ground states that deviate substantially from the simplified predictions in the literature. These ground states are linked to relatively complex underlying interactions, leading to substantially lower order-disorder transition temperatures than would be expected from simple interaction models, consistent with the extent of the experimentally observed bcc solid solution phases.

• OSTI ID: 20719117
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 72, Issue 2; Other Information: DOI: 10.1103/PhysRevB.72.020104; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
BCC LATTICES
CLUSTER EXPANSION
GROUND STATES
HEAT RESISTING ALLOYS
MOLYBDENUM ALLOYS
NIOBIUM ALLOYS
ORDER-DISORDER TRANSFORMATIONS
SOLID SOLUTIONS
TANTALUM ALLOYS
TUNGSTEN ALLOYS