Abstract
The structural, elastic, mechanical and thermodynamic properties of Ti-Al intermetallics (TAICs) including Ti3Al, TiAl, TiAl2, Ti2Al5 and TiAl3 have been systematically investigated through first-principles calculation. The structural stability and mechanical properties can be derived from elastic constants. According to Pugh’s index, TAICs are kinds of brittle materials and the brittleness of these phases rank as follows: TiAl3 > TiAl2 > TiAl > Ti2Al5 > Ti3Al. Moreover, mechanical anisotropy and Vickers hardness are also calculated, which show that TAICs have various intrinsic anisotropic characteristics and TiAl3 is the hardest phase among TAICs. Furthermore, the melting point, Debye temperature and thermal expansion coefficient are predicted through different empirical or semi-empirical formulae. The results will highlight the material application and supply the information for component selection, phase optimization and structure design.
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