I have calculated diffusion barrier for a defect in Silicon by NEB. Is there a program to calculate diffusion coefficient using the calculated barrier height?
Thanks
Diffusion coefficient
Moderator: moderators
Re: Diffusion coefficient
You can make a good estimate using the Einstein-Smoluchowski relation:
D = f Gamma d^2
where Gamma is the hopping rate, d is the distance between sites, and f is a geometry factor which depends upon the lattice geometry (take f=1 for a quick estimate of D).
D = f Gamma d^2
where Gamma is the hopping rate, d is the distance between sites, and f is a geometry factor which depends upon the lattice geometry (take f=1 for a quick estimate of D).