Abstract
Traditional sorting diagrams for ground states 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 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 and coexisting with complex large-cell structures and 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.
- Received 23 June 2003
DOI:https://doi.org/10.1103/PhysRevB.69.020103
©2004 American Physical Society