Kinetic Monte Carlo investigation of tetragonal strain on Onsager matrices

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We use three different methods to compute the derivatives of Onsager matrices with respect to strain for vacancy-mediated multicomponent diffusion from kinetic Monte Carlo simulations. We consider a finite difference method, a correlated finite difference method to reduce the relative statistical errors, and a perturbation theory approach to compute the derivatives. We investigate the statistical error behavior of the three methods for uncorrelated single vacancy diffusion in fcc Ni and for correlated vacancy-mediated diffusion of Si in Ni. While perturbation theory performs best for uncorrelated systems, the correlated finite difference method performs best for the vacancy-mediated Si diffusion in Ni, where longer trajectories are required.

Original languageEnglish (US)
Article number053305
JournalPhysical Review E
Issue number5
StatePublished - May 17 2016

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics


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