Journal
PHYSICAL REVIEW B
Volume 85, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.054203
Keywords
-
Funding
- NSF [NDMR-0908753, DMR-0639822]
- ONR [N00014-11-1-0136, N00014-09-1-0921]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [908753] Funding Source: National Science Foundation
Ask authors/readers for more resources
Despite their geometric simplicity, the crystal structures L1(1) (CuPt) and L1(3) (CdPt3) do not appear as ground states experimentally, except in Cu-Pt. We investigate the possibility that these phases are ground states in other binary intermetallic systems, but overlooked experimentally. Via the synergy between high-throughput and cluster-expansion computational methods, we conduct a thorough search for systems that may exhibit these phases and calculate order-disorder transition temperatureswhen they are predicted. High-throughput calculations predict L1(1) ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt, and L1(3) ground states in the systems Cd-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt. Cluster expansions confirm the appearance of these ground states in some cases. In the other cases, cluster expansion predicts unsuspected derivative superstructures as ground states. The order-disorder transition temperatures for all L1(1)/L1(3) ground states were found to be sufficiently high that their physical manifestation may be possible.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available