Kinetic Monte Carlo investigation of tetragonal strain on Onsager matrices.
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.
Department of Nuclear, Plasma, and Radiological Engineering, University of Illinois, Urbana, Illinois 61801, USA.
Zebo
Z
Li
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Dallas R
DR
Trinkle