Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

Trochet, Mickaël; Béland, Laurent Karim; Joly, Jean -FranÃ§ois; Brommer, Peter; Mousseau, Normand

doi:10.1103/PhysRevB.91.224106

Title: Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

Journal Article · Tue Jun 16 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.224106· OSTI ID:1326498

Trochet, Mickaël ^[1]; Béland, Laurent Karim ^[2]; Joly, Jean -FranÃ§ois ^[3]; Brommer, Peter ^[4]; Mousseau, Normand ^[1]

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)

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Defect Physics (CDP)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1326498

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 22; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique Eliassen, Simen N. H.; Friis, Jesper; Ringdalen, Inga G. Physical Review B, Vol. 100, Issue 15 https://doi.org/10.1103/physrevb.100.155305	journal	October 2019
Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems Trochet, Mickaël; Sauvé-Lacoursière, Alecsandre; Mousseau, Normand The Journal of Chemical Physics, Vol. 147, Issue 15 https://doi.org/10.1063/1.4995426	journal	October 2017
Energy landscape and diffusion kinetics of lithiated silicon: A kinetic activation-relaxation technique study Trochet, Mickaël; Mousseau, Normand Physical Review B, Vol. 96, Issue 13 https://doi.org/10.1103/physrevb.96.134118	journal	October 2017

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