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

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.
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Univ. de Montreal, Montreal, QC (Canada)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Carleton Univ., Ottawa, ON (Canada)
  4. Univ. of Warwick, Coventry (United Kingdom)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
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
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Defect Physics (CDP)
Sponsoring Org:
Country of Publication:
United States