Session X32: Focus Session: Frontiers in Computational Thermodynamics of Materials II

2:30 PM–4:30 PM, Thursday, March 24, 2011
Room: C144

Sponsoring Units: FIAP DCOMP
Chair: Stefano Curtarolo, Duke University

Abstract ID: BAPS.2011.MAR.X32.7

Abstract: X32.00007 : Novel Occurences of L1$_1$ and L1$_3$ found using the synnergy between High Throughput and Cluster Expansion

4:06 PM–4:18 PM

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  Lance Nelson
    (Brigham Young University)

  Gus Hart
    (Brigham Young University)

  Stefano Curtarolo
    (Duke University)

Despite their geometric simplicity, L1$_1$(CuPt) and L1$_3$ (CdPt$_3$) fail to appear as groundstates in experimental systems. ( L1$_1$ appears in CuPt only) Are these crystal structures actually energetically unfavorable, or have they simply been overlooked in experimental studies? Here we investigate, using computational methods, the energetic stability of these phases in all binary inter-metallic systems. We combine the results of two techniques,namely High Throughput (HT) and Cluster Expansion (CE), to maximize efficiency and ensure thoroughness. HT results show L1$_1$(L1$_3$) to be stable in the following systems: AgPd, AgPt, CuPt, PdPt(CdPt,CuPt,PdPt,LiPd,LiPt). Cluster expansions constructed for these systems verify the HT findings in all cases, with the exception of the HT groundstate PdPt-L1$_1$.(D$_4$ is found to be energetically more favorable) Monte Carlo simulations, which are used to identify order-disorder transition temperatures, were performed for all occurences of these two phases. While the transition temperatures for some systems are found to be extremely low, others appear to be physically realizable.

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