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Influence of the prefactor to defect motion in alpha-Iron during long time scale simulations

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journal contribution
posted on 06.03.2015, 16:17 by Tomas Lazauskas, Steven KennySteven Kenny, Roger SmithRoger Smith
We present a study of the influence of the prefactor in the Arrhenius equation for the long time scale motion of defects in α-Fe. It is shown that calculated prefactors vary widely between different defect types and it is thus important to determine these accurately when implementing on-the-fly kinetic Monte Carlo (otf-KMC) simulations. The results were verified by reproducing many events using Molecular Dynamics (MD) and Temperature-Accelerated Dynamics (TAD). The calculated prefactor was shown to increase the relative interstitial-vacancy diffusion rates by an order of magnitude compared to the assumption of a constant prefactor value and the ordering of the rate table for the interstitial defect migration mechanisms was also changed. In addition, low prefactor values were observed for the 4 interstitial dumbbells configuration with low barrier transitions.

Funding

The work was funded by EPSRC [Grant number EP/I012400/1].

History

School

  • Science

Department

  • Mathematical Sciences

Published in

JOURNAL OF PHYSICS-CONDENSED MATTER

Volume

26

Issue

39

Pages

? - ? (8)

Citation

LAZAUSKAS, T., KENNY, S.D. and SMITH, R., 2014. Influence of the prefactor to defect motion in alpha-Iron during long time scale simulations. Journal of Physics-Condensed Matter, 26 (39), 395007.

Publisher

© IOP Publishing Ltd.

Version

AM (Accepted Manuscript)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Publication date

2014

Notes

This definitive published version of this article is available from: http://dx.doi.org/10.1088/0953-8984/26/39/395007

ISSN

0953-8984

Language

en