Ab initiostudy on the formation of chemically ordered Zr₂Al phase by coupled replacive–displacive transformation

We performed plane wave-based first principles calculations using the projector augmented wave (PAW) potential under the generalized gradient approximation (GGA) within the density functional theory to study the formation of ordered omega (B82-structured) Zr2Al phase in β-Zr3Al alloy. The transformation involves both replacive and displacive processes. We investigated two possible paths for the transformation where steps involving replacive (diffusive) and displacive processes occur in succession with their sequence of occurrence being different in the two paths. From this study, it was possible to show that the initial chemical ordering facilitates the displacive process leading to the transformation. It was also possible to correlate instability with respect to omega-type displacements in Zr2Al alloy with the number of Zr–Al bonds present in the unit cell. Electronic structure analysis indicated that stronger Zr–Al bonding plays an important role in the formation of chemically ordered omega phase.