A Molecular Dynamics Study of Zirconium Based on An N-Body Potential: HCP/BCC Phase Transformation and Diffusion Mechanisms in the BCC-Phase

Abstract

ABSTRACTWe propose a simple interatomic potential model for zirconium which successfully reproduces the phonon dispersion curves in both the α- and the β-phases as well as the temperature-induced phase transformation. Two interesting phenomena that help to understand the anomalous diffusion in the high-temperature β-phase are observed: the spontaneous formation of Frenkel-pairs and the highly correlated walk of the vacancy.