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A Molecular Dynamics Study of Zirconium Based on An N-Body Potential: HCP/BCC Phase Transformation and Diffusion Mechanisms in the BCC-Phase
Published online by Cambridge University Press: 16 February 2011
Abstract
We 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.
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- Copyright © Materials Research Society 1990
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