several maxima & diffusion coefficient

Vasp transition state theory tools

Moderator: moderators

Post Reply
chub
Posts: 2
Joined: Tue Aug 02, 2016 11:29 am

several maxima & diffusion coefficient

Post by chub »

Dear all,

I performed NEB calculations and obtained 2 maxima with a miminum in between (see attached). The calculations seem good and it makes sens to me by looking at the diffusion pathway.
I'd like to calculate the diffusion coefficient with the following formula D=D0*ep(-E/kT) with E being the barrier energy for diffusion, which values for E should I use? I believe at the maxima but I'm not sure. I'd appreciate your help and comments.

Best regards
Chub
Attachments
NEB- 2 max 1 min.png
NEB- 2 max 1 min.png (11.26 KiB) Viewed 8922 times
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: several maxima & diffusion coefficient

Post by graeme »

To first approximation, yes, take the energy difference between the highest barrier and the minimum.
chub
Posts: 2
Joined: Tue Aug 02, 2016 11:29 am

Re: several maxima & diffusion coefficient

Post by chub »

Thank you for your help.
Best regards
Post Reply