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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

Francois Willaime  and
Carlo Massobrio
Francois Willaime
Affiliation:
Centre d'Etudes Nucléaires de Saclay,Section de Recherches de Métallurgie Physique, 91191 Gif-sur-Yvette Cedex, France
Carlo Massobrio
Affiliation:
CNRS, Composés Non-Stoechiométriques, URA 446, Université de Paris Sud, Orsay, France
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 295
Copyright
Copyright © Materials Research Society 1990

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References

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