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Self-interstitial Diffusion in α-Zirconium

Published online by Cambridge University Press:  21 March 2011

W.J. Zhu and
C.H. Woo
W.J. Zhu
Affiliation:
Hanchen Huang Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong
C.H. Woo
Affiliation:
Hanchen Huang Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong
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Abstract

Self-interstitial Diffusion in α-Zirconium-Zr is studied using Molecular Dynamic (MD) and molecular static (MS) simulation using Ackland's many-body inter-atomic potential. The basal crowdion configuration is found to be the ground state. The diffusion process in Zr is complex. Four types of diffusion jumps can be identified, two in-plane and two out-of plane. The in-plane migration mechanism is dominated by one-dimensional crowdion motion along the [1120] directions, interrupted by occasional out-of-plane and on-line or off-line jumps. The mean lifetime before rotation of the crowdion is reported as a function of temperature. The activation energies for the diffusion processes are obtained. The diffusional anisotropy factor D c/D a is also obtained, and compares well with experiment results.

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