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Understanding long-time vacancy aggregation in iron : a kinetic Activation-Relaxation Technique study
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Brommer, Peter, Béland, Laurent Karim, Joly, Jean-Francois and Mousseau, N. (Normand) (2014) Understanding long-time vacancy aggregation in iron : a kinetic Activation-Relaxation Technique study. Physical Review B (Condensed Matter and Materials Physics), Volume 90 . Article number 134109. doi:10.1103/PhysRevB.90.134109 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.90.134109
Abstract
Vacancy diffusion and clustering processes in body-centered cubic (bcc) Fe are studied using the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte Carlo (KMC) method with on-the-fly catalog building capabilities. For mono- and di-vacancies, k-ART recovers previously published results while clustering in a 50-vacancy simulation box agrees with experimental estimates. Applying k-ART to the study of clustering pathways for systems containing from 1 to 6 vacancies, we find a rich set of diffusion mechanisms. In particular we show that the path followed to reach a hexavacancy cluster influences greatly the associated mean-square displacement. Aggregation in a 50-vacancy box also shows a notable dispersion in relaxation time associated with effective barriers varying from 0.84 to 1.1 eV depending on the exact pathway selected. We isolate the effects of long-range elastic interactions between defects by comparing to simulations where those effects are deliberately suppressed. This allows us to demonstrate that in bcc Fe, suppressing long-range interactions mainly influences kinetics in the first 0.3 ms, slowing down quick energy release cascades seen more frequently in full simulations, whereas long-term behavior and final state are not significantly affected.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Physics Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | High performance computing, Iron -- Diffusion rate | ||||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||
Publisher: | American Physical Society | ||||||||
ISSN: | 1098-0121 | ||||||||
Official Date: | 30 October 2014 | ||||||||
Dates: |
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Volume: | Volume 90 | ||||||||
Article Number: | Article number 134109 | ||||||||
DOI: | 10.1103/PhysRevB.90.134109 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Reuse Statement (publisher, data, author rights): | accepted for publication | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 28 December 2015 | ||||||||
Date of first compliant Open Access: | 28 December 2015 | ||||||||
Funder: | Canada Research Chairs (CRC), Natural Sciences and Engineering Research Council of Canada (NSERC), Fonds FCAR (Québec), Calcul Québec (CQ) | ||||||||
Open Access Version: |
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