The structural and phase composition of TiZr50, AlZr50, TiAl49Zr2 composite materials obtained by the hydride technology was investigated. A model three-component phase diagram was constructed for Ti–Al–Zr at a temperature of 1150°C. The structural state of TiAl49Zr2 alloys was predicted based on reference lattices (USPEX code with VASP interface), quantum-chemical calculations of the energy of TiAl49Zr2 were carried out in the CASTEP code. Solid solutions dominate in TiAl49Zr2, in the composition of which the main elements are predominant: Al10–Ti9Al23–Ti8. Zr atoms can be introduced into the interstitial sites [– 0.257 0.042 0.2545] (St–Zr–27), [0.0053–0.0120–0.0765] (St–Zr–143), [–0.3251–0.3983 0.4880] (St–Zr– 75). The introduction of Zr into the specified lattice sites does not violate the stabilizing effect in the TiAl49Zr2 systems. All reference lattices are stable. In the TiAl49Zr2 alloy, the main phases are Al10Ti9Zr, Al23Ti8Zr, the contributions of which to the theoretical intensity are 78.57 and 21.43%. In the AlZr50 sample, the phases ZrAl, Zr2Al3, ZrAl2.
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