CSL Grain Boundaries

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1

Hi dear LAMMPS users,

I wan to model CSL (Coincidence Site lattice) grain boundaries, here for example sigma 5 (310) with θ=36.87 tilt angle for Aluminum. I create two crystals and rotate each for θ/2 and I delete the overlapped atoms, and after visualising with VMD all the time I have two atoms in the base of kite-shaped structure that normally are supposed to be one to have my desired structure but instead I have two atoms very close to each other connected with a bond.

Can anybody help please?

here is my script:

2

Are the two atoms greater than a distance "overlap" apart, meaning
that delete atoms overlap did not delete them? If so, then LAMMPS
did what you asked, so I'm not sure what your question is. There
are many geometries that would be tough to build with LAMMPS
commands. You can always build them yourself with some
other tool external to LAMMPS, then import the geometry
in a data file.

Steve