Research Group of Prof. Dr. M. Griebel
Institute for Numerical Simulation

  institution = {Institute for Numerical Simulation, University of Bonn},
  author = {M. Griebel and L. Jager and A. Voigt},
  title = {Computing Diffusion Coefficients of Intrinsic Point
		  Defects by Atomistic Simulations},
  year = {2005},
  annote = {report,C5},
  pdf = { 1},
  ps = { 1},
  abstract = {We present a new method to identify and track intrinsic
		  point defects in a silicon crystal in a molecular dynamics
		  simulation. If the canonical ensemble is employed, the
		  resulting trajectory can be used to compute the diffusion
		  coefficients of defects for a prescribed temperature. A fit
		  of these values for different temperatures to an
		  Arrhenius--type function gives the temperature dependence
		  of the diffusion coefficient over the whole range of
		  interest. For this purpose, we performed simulations
		  employing the Stillinger--Weber potential as well as the
		  Tersoff potential. We were able to improve the accuracy of
		  the approximation of the diffusion coefficients for
		  self-interstitials and vacancies computed by Sinno (1998)
		  and Tang et al. (1997).}