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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 …