Detection of Grain Boundary Migration

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1

Dear Axel,

I am an undergraduate student of Mechanical Engineering and below is my question about LAMMPS:

I am running simulations with structures containing several grains (e.g 40).
In order to identify which atom belongs to which grainID (1-40), in the initial structure, I have added a MoleculeIdentifier to each atom according to its grainID at the beginning of the simulation.
Now, I am expecting some inter-grain diffusion. However, as the MoleculeIdentifiers won’t change dynamically in any way, can you kindly advise me on how to detect inter-grain diffusion?

PS: I’ll definitely also highly appreciate responses from others as well. Thank you.

Thank you. Regards,

2

this is not really a question about LAMMPS but a question about how to do your research and how to analyze your simulation data.
this is something you need to discuss with your adviser/supervisor/teacher/tutor.

axel.

3

Thank you.