Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes

We report the results of ab initio molecular dynamics simulation for the structural transition of Zr during two distinct quenching processes (Q1: 4.3 × 10¹³ K/s, Q2: 2.0 × 10¹⁴ K/s). In both the quenching processes, structural transition details have been analyzed by pair correlation functions g(r) and bond pair analysis technique. It is shown that the liquid Zr transforms to a metastable bcc phase (β-Zr) at the temperature about 1000 K as quenched at the rate of 4.3 × 10¹³ K/s. When quenched at 2.0 × 10¹⁴ K/s, however, the crystallization is suppressed and the liquid Zr is frozen into a glass state. The bond pair analysis reveals that the dominant bond pairs in the liquid and glass states are the 1551, 1541, 1431, 1661 and 1441, indicating that the short range order in both states mostly consists of icosahedral, tetrahedral and bcc clusters.