Density functional simulations of pressurized Mg-Zn and Al-Zn alloys

  title={Density functional simulations of pressurized Mg-Zn and Al-Zn alloys},
  author={Mohammad Alidoust and David Kleiven and Jaakko Akola},
  journal={Physical Review Materials},
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been determined by utilizing an iterative approach that uses a configurational cluster expansion method, Monte Carlo search algorithm, and density functional theory (DFT) calculations. Based on 64-atom models, it is shown that the most stable phases of the Mg-Zn… Expand
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