Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171
Loughborough University

Loughborough University Institutional Repository

Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/16928

Title: Influence of the prefactor to defect motion in alpha-Iron during long time scale simulations
Authors: Lazauskas, Tomas
Kenny, Steven D.
Smith, Roger
Keywords: Arrhenius equation
Kinetic Monte Carlo
Defect motion
Bcc Fe
Issue Date: 2014
Publisher: © IOP Publishing Ltd.
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.
Abstract: 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.
Description: This definitive published version of this article is available from: http://dx.doi.org/10.1088/0953-8984/26/39/395007
Sponsor: The work was funded by EPSRC [Grant number EP/I012400/1].
Version: Accepted for publication
DOI: 10.1088/0953-8984/26/39/395007
URI: https://dspace.lboro.ac.uk/2134/16928
Publisher Link: http://dx.doi.org/10.1088/0953-8984/26/39/395007
ISSN: 0953-8984
Appears in Collections:Published Articles (Maths)

Files associated with this item:

File Description SizeFormat
Prefactor.pdfAccepted version260.35 kBAdobe PDFView/Open


SFX Query

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.