Molecular Dynamics Study of Self-Diffusion in Zr

Details Molecular Dynamics Study of Self-Diffusion in Zr Molecular Dynamics Study of Self-Diffusion in Zr

2009-02-08

arxiv.org/abs/0902.1338v1

Physics

Condensed Matter

Materials Science

Scientific paper

We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from theoretical methods using T=0 calculations. We found that the diffusion proceeds via the interstitial mechanism in the hcp Zr and both the vacancy and interstitial mechanisms give contribution in diffusivity in the bcc Zr. The agreement with the experimental data is excellent for the hcp Zr and for the bcc Zr it is rather good at high temperatures but there is a considerable disagreement at low temperatures.

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