Despite their geometric simplicity, the crystal structures L11 (CuPt) and L13 (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 temperatures when they are predicted. High-throughput calculations predict L11 ground states in the systems Ag-Pd, Ag-Pt, Cu-Pt, Pd-Pt, Li-Pd, Li-Pt and L13 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 L11/L13 ground states were found to be sufficiently high that their physical manifestation may be possible.
Original Publication Citation
Lance J. Nelson*, Stefano Curtarolo, Gus L. W. Hart, "Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures," Phys. Rev. B 85, 5423 (212). The original article may be found here: http://prb.aps.org/abstract/PRB/v85/i5/e5423
BYU ScholarsArchive Citation
Nelson, Lance J.; Hart, Gus L. W.; and Curtarolo, Stefano, "Ground-state characterizations of systems predicted to exhibit L11 or L13 crystal structures" (2012). All Faculty Publications. 75.
The American Physical Society
Physical and Mathematical Sciences
Physics and Astronomy
© 2012 The American Physical Society
Copyright Use Information