Calculation of the diffusion/activation energy?

02 June 2022 0 7K Report

I am currently attempting to do a KMC simulation (using LAMMPS) to calculate the diffusion coefficient of an Inconel-Ni alloy using LAMMPS. As a part of that, I would like to know how to calculate, in LAMMPS, the diffusion/activation energy that is taken or expended by all the atoms at any given timestep in the model when they diffuse from their current atomic site to a new atomic site. Could anyone provide any insight into this? Thank you. Regards, Rajesh

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