I am currently attempting to do a KMC simulation 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 preferably (or in any other way), 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. I cannot use the Arrhenius equation since my objective is to calculate the diffusion coefficient 'D' and both D and activation energy 'E_a' are unknown. Could anyone provide any insight into this? Thank you.
Regards,
Rajesh
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Link to original article：https://stackoverflow.com/questions/72533722/calculation-of-the-diffusion-activation-energy