https://doi.org/10.1140/epjb/e2002-00358-7
Electronic topological transitions and phase stability in the fcc Al-Zn alloys
1
Department of Theoretical Physics,
Moscow State Institute of Steel and Alloys, 119991 Moscow, Russia
2
Department of Materials Science and Engineering, Royal Institute of
Technology, 10044 Stockholm, Sweden
3
Condensed Matter Theory Group, Department of Physics,
Uppsala University, 75121 Uppsala, Sweden
Corresponding author: a pavel@met.kth.se
Received:
6
February
2002
Published online:
19
November
2002
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.
PACS: 71.23.-k – Electronic structure of disordered solids / 71.18.+y – Fermi surface: calculations and measurements
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2002
