Thank you for the prompt reply.
I am still somewhat confused about how to proceed with the diffusion coefficient calculation. If I calculate the prefactor as D0 = n/6 * a^2 * v, where v is the ratio of 3N frequencies at the stable position to the 3N-1 frequencies at the transition state (with ...
Search found 2 matches
- Fri Jan 05, 2018 8:31 pm
- Forum: VTSTTools
- Topic: diffusion coefficient
- Replies: 3
- Views: 14118
- Fri Jan 05, 2018 5:51 pm
- Forum: VTSTTools
- Topic: diffusion coefficient
- Replies: 3
- Views: 14118
diffusion coefficient
Dear users,
I'm calculating the diffusion coefficient of Fe and Ni in chromia with cNEB using the formula D = D0 * exp(-Ea/kT). My question is related the calculation of the activation energy Ea: is it just the energy barrier (Eb) given by the cNEB calculation or does it include the defect ...
I'm calculating the diffusion coefficient of Fe and Ni in chromia with cNEB using the formula D = D0 * exp(-Ea/kT). My question is related the calculation of the activation energy Ea: is it just the energy barrier (Eb) given by the cNEB calculation or does it include the defect ...