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The point defect plays an important role in high-temperature materials. Although PtAl 2  is a promising high-temperature alloy, the mechanism of point defect in PtAl 2  is entirely unknown. By using the first-principles calculations, here, we study the influence of vacancy on the structural stability, mechanical and thermodynamic properties of PtAl 2 . Two vacancy types – Al vacancy and Pt vacancy – are considered. The calculated result shows that PtAl 2  prefers to form the Al vacancy in comparison to the Pt vacancy. The calculated elastic modulus of Al vacancy is larger than the Pt vacancy. Essentially, the low elastic modulus is that the removed atom changes the localised hybridisation between Pt and Al. PtAl 2  with these vacancies also shows ductility behaviour. Finally, it is found that the calculated Debye temperature of Al vacancy is lower than the perfect PtAl 2 . However, the calculated Debye temperature of Pt vacancy is higher than the perfect PtAl 2 . Therefore, this work theoretical reveals the vacancy mechanism of PtAl 2  alloy and provides a new path to improve the mechanical and thermodynamic properties of PtAl 2  high-temperature alloy.

Influence of vacancy on the mechanical and thermodynamic properties of PtAl 2 from the first-principles investigation