DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [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:
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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 20 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

From compact point defects to extended structures in silicon
journal, June 2007


A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975


Surface self-diffusion on Pt(001) by an atomic exchange mechanism
journal, June 1990


Barrier to Migration of the Silicon Self-Interstitial
journal, March 1984


A topological point defect regulates the evolution of extended defects in irradiated silicon
journal, April 2011

  • Park, Hyoungki; Wilkins, John W.
  • Applied Physics Letters, Vol. 98, Issue 17
  • DOI: 10.1063/1.3585656

Kinetic activation-relaxation technique
journal, October 2011


Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm
journal, October 2008


Extended Point Defects in Crystalline Materials: Ge and Si
journal, April 2013


Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
journal, July 1997

  • Wales, David J.; Doye, Jonathan P. K.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 28
  • DOI: 10.1021/jp970984n

Optimized energy landscape exploration using the ab initio based activation-relaxation technique
journal, July 2011

  • Machado-Charry, Eduardo; Béland, Laurent Karim; Caliste, Damien
  • The Journal of Chemical Physics, Vol. 135, Issue 3
  • DOI: 10.1063/1.3609924

Diffusion and interactions of point defects in silicon: molecular dynamics simulations
journal, August 1995

  • Gilmer, G. H.; Diaz de la Rubia, T.; Stock, D. M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 102, Issue 1-4
  • DOI: 10.1016/0168-583x(95)80150-k

Vacancy-Assisted Diffusion in Silicon: A Three-Temperature-Regime Model
journal, September 2006


Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique
journal, April 2015


A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
journal, October 1999

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 111, Issue 15
  • DOI: 10.1063/1.480097

The Activation-Relaxation Technique: ART Nouveau and Kinetic ART
journal, January 2012

  • Mousseau, Normand; Béland, Laurent Karim; Brommer, Peter
  • Journal of Atomic, Molecular, and Optical Physics, Vol. 2012
  • DOI: 10.1155/2012/925278

An energy basin finding algorithm for kinetic Monte Carlo acceleration
journal, April 2010

  • Puchala, Brian; Falk, Michael L.; Garikipati, Krishna
  • The Journal of Chemical Physics, Vol. 132, Issue 13
  • DOI: 10.1063/1.3369627

Calculation of thermodynamic and transport properties of intrinsic point defects in silicon
journal, June 1993


Molecular dynamics study of the configurational and energetic properties of the silicon self-interstitial
journal, February 2005


Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 115, Issue 21
  • DOI: 10.1063/1.1415500

Optimization of the Kinetic Activation-Relaxation Technique, an off-lattice and self-learning kinetic Monte-Carlo method
journal, February 2012


Evolution of the Potential-Energy Surface of Amorphous Silicon
journal, July 2010


Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted c -Si
journal, September 2013


Energy landscape of small clusters of self-interstitial dumbbells in iron
journal, March 2011


Irradiation-Induced Formation of Nanocrystallites with C 15 Laves Phase Structure in bcc Iron
journal, January 2012


Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study
journal, October 2014

  • Brommer, Peter; Béland, Laurent Karim; Joly, Jean-François
  • Physical Review B, Vol. 90, Issue 13
  • DOI: 10.1103/PhysRevB.90.134109

Event-Based Relaxation of Continuous Disordered Systems
journal, November 1996


Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
journal, December 2000


Migration of interstitials in silicon
journal, September 1984


Computer simulation of local order in condensed phases of silicon
journal, April 1985


Highly optimized tight-binding model of silicon
journal, January 1997


Defect migration in crystalline silicon
journal, February 1999


Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations
journal, November 2004


Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
journal, January 2000


Surface Self-Diffusion on Pt(001) by an Atomic Exchange Mechanism
journal, August 1990


Evolution of the potential-energy surface of amorphous silicon
text, January 2010


Extended point defects in crystalline materials: Ge and Si
text, January 2012


Sampling the diffusion paths of a neutral vacancy in Silicon with quantum mechanical calculations
text, January 2003


Works referencing / citing this record:

Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique
journal, October 2019


Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems
journal, October 2017

  • Trochet, Mickaël; Sauvé-Lacoursière, Alecsandre; Mousseau, Normand
  • The Journal of Chemical Physics, Vol. 147, Issue 15
  • DOI: 10.1063/1.4995426

Energy landscape and diffusion kinetics of lithiated silicon: A kinetic activation-relaxation technique study
journal, October 2017