A comparative first-principles study of orthorhombic and full-Heusler phases in Ti2AlNb intermetallic

A comparative study on orthorhombic O and cubic full-Heusler phases in Ti2AlNb intermetallic compound was preformed based on the first-principles calculations of the lattice parameters, electronic structures and elastic properties for both phases. The results showed that the full-Heusler phase possesses the nonmagnetic L2(1) structure at ground-state. Meanwhile, the L2(1) phase is mechanically stable, and has lower stability, higher melting point, better ductility, lower hardness, more remarkable anisotropy and lower Debye temperature than the O one. The present research suggested that the full-Heusler compound Ti2AlNb is a possible high-temperature structural material for aerospace and automotive applications.