hello everyone:
I want to created multicrystall structure. And I read manual about create_atom command . It tell me “interleaving create_atoms with
lattice commands specifying different orientations, grain boundaries can be created.”. But I cann’t understand it. How to created multicrystall structure? Can you give me a example? Thank you!
regards!
bin zheng
Create_atoms work within a geometric region (see the region command).
And with a lattice (see the lattice command). So if you use it twice
with 2 different latttice orientations in 2 different sub-domains, you could
make a "grain boundary". You might need to use delete_atoms overlap
to clean up things at the boundary. It's best if you have a viz program
and just play with the commands and viz the results to see what it's doing.
Also, I just learned the AtomEye WWW page has a "voronoi" tool that
will create multicrystalline samples in CFG format, which can be easily turned
into LAMMPS input.
Steve