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Phys. Rev. B 65, 144102 (2002) [11 pages]

Dynamics of self-interstitial cluster migration in pure α-Fe and Fe-Cu alloys

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J. Marian1, B. D. Wirth1, A. Caro2, B. Sadigh1, G. R. Odette3, J. M. Perlado4, and T. Diaz de la Rubia1
1Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, P.O. Box 808, L-353, Livermore, California 94550
2Instituto Balseiro, Centro Atómico Bariloche, 8400 Bariloche, Argentina
3Department of Mechanical and Environmental Engineering, University of California, Santa Barbara, California 93106
4Instituto de Fusión Nuclear, Universidad Politécnica de Madrid, C/José Gutiérrez Abascal, 2, 28006 Madrid, Spain

Received 1 November 2001; revised 17 January 2002; published 21 March 2002

We report the results of molecular dynamics simulations of self-interstitial cluster diffusion in pure α-Fe and in a dilute Fe–1.0 at. % Cu alloy for a number of cluster sizes, n<~20. We find that the effect of this oversized substitutional solute is to enhance the three-dimensional character of small-cluster diffusion and to impact the general cluster diffusion properties. We explain this through a mechanism directly based on the interactions between the atomic displacement field of the Cu atoms and the self-interstitial clusters. Based on these results, we derive simple power laws for the extrapolation of migration energies and diffusion prefactors to larger sizes, required for longer-range microstructural evolution models. These laws represent an improvement over current parametrizations used in previous calculations.

© 2002 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.65.144102
DOI:
10.1103/PhysRevB.65.144102
PACS:
61.72.Bb, 66.30.Fq, 61.82.Bg
 
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