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Ground-State Characterizations Of Systems Predicted To Exhibit L11 Or L13 Crystal Structures, Lance J. Nelson, Gus L. W. Hart, Stefano Curtarolo
Ground-State Characterizations Of Systems Predicted To Exhibit L11 Or L13 Crystal Structures, Lance J. Nelson, Gus L. W. Hart, Stefano Curtarolo
Faculty Publications
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 …
Verifying Predictions Of The L13 Crystal Structure In Cd-Pt And Pd-Pt By Exhaustive Enumeration, Gus L. W. Hart
Verifying Predictions Of The L13 Crystal Structure In Cd-Pt And Pd-Pt By Exhaustive Enumeration, Gus L. W. Hart
Faculty Publications
In 2001, S. Müller and A. Zunger [Phys. Rev. Lett. 87, 165502 (2001)] predicted a never-before-observed crystal structure in Ag-Pd. Recently, Curtarolo predicted the same structure to be stable in Pt-Cd and Pt-Pd [S. Curtarolo et. Al., CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 29, 163 (2005)]. The predicted structure is unique in several ways. though never seen in any other face-centered-cubic-based intermetallic binary compound or ordered alloy, it is relatively simple—it contains only four atoms per unit cell. Furthermore, the structure is the only one of this small size, except the L12 structure, that cannot be characterized as a simple …