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.X32.4

Abstract: X32.00004 : Binary Magnesium Alloys: Searching for Novel Compounds by Computational Thermodynamics

3:30 PM–3:42 PM

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  Richard Taylor
    (Duke University)

  Stefano Curtarolo
    (Duke University)

  Gus Hart
    (Brigham Young University)

Magnesium alloys are among the lightest structural materials and are of considerable technical interest. We use the high-throughput framework AFLOW to make T = 0 K ground state predictions by scanning a large set of known candidate structures for thermodynamic minima. The study presented here encompasses 34 Mg-X systems of interest (X=Al, Au, Ca, Cd, Cu, Fe, Ge, Hg, Ir, K, La, Pb, Pd, Pt, Mo, Na, Nb, Os, Rb, Re, Rh, Ru, Sc, Si, Sn, Sr, Ta, Tc, Ti, V, W, Y, Zn, Zr). Avenues for further investigation revealed by this study include stable phases found in addition to experimental phases and compound forming systems thought to be either immiscible or non-compound forming. The existence of potentially novel ordered phases presents new opportunities for materials design.

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