Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation

First-principles evolutionary algorithms are employed to shed light on the phase stability of Al–Nb intermetallics. While the tetragonal Al3Nb and AlNb2 structures are correctly identified as stable, the experimentally reported Laves phase of AlNb3 yields soft phonon modes implying its dynamical instability at 0 K. The soft phonon modes do not disappear even upon elevating the temperature in the simulation up to 1500 K. X-Ray diffraction patterns recorded for our powder-metallurgically produced arc cathodes, however, clearly show that the AlNb3 phase exists. We propose that AlNb3 is dynamically stabilised by ordered antisite defects at the Al sublattice, leading also to a shift of the Nb content from 75 to ∼81 at.%. Unlike the defect-free AlNb3, the antisite-stabilised variant hence falls into the compositional range consistent with our CALPHAD-based phase diagram as well as with the previous reports.