Ground-state characterizations of systems predicted to exhibit L1 1 or L1 3 crystal structures

Despite their geometric simplicity, the crystal structures L1 1 (CuPt) and L1 3 (CdPt 3) 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 temperatures when 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. © 2012 American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Nelson, LJ; Hart, GLW; Curtarolo, S

Published Date

  • 2012

Published In

Volume / Issue

  • 85 / 5

International Standard Serial Number (ISSN)

  • 1098-0121

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.85.054203

Citation Source

  • SciVal