Atoms moving out from grain boundary

LAMMPS LAMMPS General Discussion
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1

Hi all,

I have created Cu polycrystal with 7 grains using ATOMSK. I am using that Cu polycrystal in cutting simulation. However, 3 to 4 atoms are coming out from the grain boundary which is stopping my simulation after some timesteps. The same LAMMPS code for cutting simulation is working fine for single crystal Cu. Could you suggest some solution?

Thanks in anticipation.

2

Hi @Sarma_MD1,

there is very little detail in what you mention to provide meaningful help. What is the goal of your simulation? What do you want to compute? How? How do you prepare the system? Which version of LAMMPS are you using? What do you mean when you say “3 to 4 atoms are coming out from the grand boundary” and how does that differ from expected results?

Answering those questions might help you gain insight on what is going on and if this is what you expected from the code. Then if you still need some help, you might want to refer to someone else in your close environment, or come back to this forum with your reflections on the problem and ask for more precise help.