Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method
Abstract
We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. In conclusion, this study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.
- Authors:
-
- Univ. de Montreal, Montreal, QC (Canada)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Carleton Univ., Ottawa, ON (Canada)
- Univ. of Warwick, Coventry (United Kingdom)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Defect Physics (CDP)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1326498
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 22; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Trochet, Mickaël, Béland, Laurent Karim, Joly, Jean -François, Brommer, Peter, and Mousseau, Normand. Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.224106.
Trochet, Mickaël, Béland, Laurent Karim, Joly, Jean -François, Brommer, Peter, & Mousseau, Normand. Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method. United States. https://doi.org/10.1103/PhysRevB.91.224106
Trochet, Mickaël, Béland, Laurent Karim, Joly, Jean -François, Brommer, Peter, and Mousseau, Normand. Tue .
"Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method". United States. https://doi.org/10.1103/PhysRevB.91.224106. https://www.osti.gov/servlets/purl/1326498.
@article{osti_1326498,
title = {Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method},
author = {Trochet, Mickaël and Béland, Laurent Karim and Joly, Jean -François and Brommer, Peter and Mousseau, Normand},
abstractNote = {We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. In conclusion, this study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.},
doi = {10.1103/PhysRevB.91.224106},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 22,
volume = 91,
place = {United States},
year = {Tue Jun 16 00:00:00 EDT 2015},
month = {Tue Jun 16 00:00:00 EDT 2015}
}
Web of Science
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Works referencing / citing this record:
Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique
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