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Structural complexity in binary bcc ground states: The case of bcc Mo-Ta

Publication ,  Journal Article
Blum, V; Zunger, A
Published in: Physical Review B - Condensed Matter and Materials Physics
2004

Traditional sorting diagrams for ground states (T=0 stable atomic configurations) of bcc-based binary alloys predict simple crystal structures when simple parametric interactions (e.g., first few pairs) are assumed. However, the range and magnitude of interactions for real systems is not a priori known, and could lead to much greater structural complexity. We combine a density functional theory based, deterministic mixed-basis cluster expansion with an exhaustive enumeration scheme of 3 × 106 possible structures to determine the ground states of the bcc alloy Mo-Ta. The result is a rich ground-state line, changing one's outlook on bcc structural stability. We find Mo-rich (100) superlattices (including C11b and B2) coexisting with complex large-cell structures (Mo4Ta9. We demonstrate that a systematic cluster expansion construction scheme which includes both high-order pairs and many-body figures is a necessity to capture the ground states of Mo-Ta.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

2004

Volume

69

Issue

2

Start / End Page

201031 / 201034
 

Citation

APA
Chicago
ICMJE
MLA
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Blum, V., & Zunger, A. (2004). Structural complexity in binary bcc ground states: The case of bcc Mo-Ta. Physical Review B - Condensed Matter and Materials Physics, 69(2), 201031–201034.
Blum, V., and A. Zunger. “Structural complexity in binary bcc ground states: The case of bcc Mo-Ta.” Physical Review B - Condensed Matter and Materials Physics 69, no. 2 (2004): 201031–34.
Blum V, Zunger A. Structural complexity in binary bcc ground states: The case of bcc Mo-Ta. Physical Review B - Condensed Matter and Materials Physics. 2004;69(2):201031–4.
Blum, V., and A. Zunger. “Structural complexity in binary bcc ground states: The case of bcc Mo-Ta.” Physical Review B - Condensed Matter and Materials Physics, vol. 69, no. 2, 2004, pp. 201031–34.
Blum V, Zunger A. Structural complexity in binary bcc ground states: The case of bcc Mo-Ta. Physical Review B - Condensed Matter and Materials Physics. 2004;69(2):201031–201034.

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

2004

Volume

69

Issue

2

Start / End Page

201031 / 201034