Abstract:
We report on a detailed investigation of the phase equilibria and the Fermi surface in the Al-Zn system. Our calculation are based on the density functional theory and we use the linear muffin-tin orbital method and the Green's function technique. The calculated free energies of alloy formation exhibit the existence of a miscibility gap between the alloys containing approximately 10 and 55 at.% of Zn, in agreement with the phase diagram of the Al-Zn system. Seven electronic topological transitions (ETT) were found in Al-Zn system within the stability range of the fcc solid solution. A relation between these ETT and the phase stability of the fcc Al-Zn solid solutions is established. We show that extremum points on the concentration dependencies of the thermodynamic properties of Al-Zn alloys can be explained by band-filling effects.
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Received 6 February 2002 Published online 19 November 2002
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Smirnova, E., Korzhavyi, P., Vekilov, Y. et al. Electronic topological transitions and phase stability in the fcc Al-Zn alloys. Eur. Phys. J. B 30, 57–66 (2002). https://doi.org/10.1140/epjb/e2002-00358-7
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DOI: https://doi.org/10.1140/epjb/e2002-00358-7