Modelling of τ-phase in Al-Cu-Zn system
S. Kovaříková Oweis a,1
, J. Pavlů a
, O. Zobač b
a
Department of Chemistry, Faculty of Science, Masaryk University,
Kotlářská 2, 611 37 Brno, Czech Republic
b
Institute of Physics of Materials, Academy of Sciences of the Czech Republic,
Žižkova 22, 616 62 Brno, Czech Republic
1
394665@mail.muni.cz
We present a detailed theoretical study of intermetallic τ-phases in the Al-Cu-Zn system. This
study is focused on the modelling of the region of existence and properties of the τ-phase, which
does not appear in binary systems. The τ-phase exists in two modifications: cubic and
rhombohedral. The goal of our work was to comprehensively describe the equilibrium between
these two important structures. The complex thermodynamic model was proposed, based on
the knowledge of the energies of formation of corresponding end-members (configurations
with occupations of sublattices exclusively by one element). These energies were obtained by
ab-initio calculations in the frame of the density functional theory using the Vienna Ab initio
Simulation Package (VASP) [1–3] with projector-augmented plane wave (PAW) potentials
[4, 5]. The ab-initio calculated structural and thermodynamic properties of the τ-phase are
discussed and compared with literature data where available. The phase diagram calculated
using these data is also presented.
This research was supported by the Austrian Science Found (FWF) under the Lise-Meitner
project M2293-N34. Computational resources were supplied by the project "e-Infrastruktura
CZ" (e-INFRA LM2018140) provided within the program Projects of Large Research,
Development and Innovations Infrastructures.
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