Structural stability and the alloying effect of TiB polymorphs in TiAl alloys

Borides have been widely used in cast TiAl alloy for grain refinement and a variety of stoichiometry and crystal structure of borides were reported. Here the effects of alloying elements Nb, Ta, and Mn on the structural stability of fine boride precipitates in TiAl alloys have been studied combining transmission electron microscopy (TEM) and first-principles calculations. The results show that most boride particles have the TiB stoichiometry. In the alloy containing Nb and Mn, all the TiB particles have the B27 structure and are highly enriched with Nb but depleted with Mn. In the alloy containing Nb and Ta, however, the intergrowth of B_f and B27 structure has been observed, and the TiB particles are enriched with both Nb and Ta. First-principles calculations reveal different effects of Nb, Ta, and Mn on the structural stability of TiB polymorphs. Nb stabilizes B27 but destabilizes B_f. Ta strongly stabilizes both B27 and B_f structures. Mn strongly destabilizes both B27 and B_f structures.