Dear lammps user,
I have created two supercells of Cu with different orientations. The two files I have created using xtal are top_cu.lmp and bottom_cu.lmp. I can use read_data command to read both files.The dimension of both the supercells are 6115.
Can I set up grain boundary using region command?
Could you please suggest a way to initiate a grain boundary. I know I have to delete the overlapped atoms later on. I am confused in initializing the boundary.
Thank you.
Dear lammps user,
I have created two supercells of Cu with different orientations. The two
files I have created using xtal are top_cu.lmp and bottom_cu.lmp. I can use
read_data command to read both files.The dimension of both the supercells
are 6*11*5.
Can I set up grain boundary using region command?
Could you please suggest a way to initiate a grain boundary. I know I have
to delete the overlapped atoms later on. I am confused in initializing the
boundary.
this seems to be primarily a conceptual problem and not a LAMMPS specific
issue. thus i would suggest, you discuss this first with your adviser or
senior/experienced colleagues. in fact, this recommendation is almost
always the better approach unless you are running into a technical issue
with LAMMPS.
axel.
Also, if you read both data files, there are other LAMMPS commands
that can be used to rotate/shift groups of atoms, e.g. to creating
a bicyrstal grain boundary. See the displace_atoms and delete_atoms
commands. The latter can delete highly overlapped atoms
at the plane of the boundary. But you have to know the precise
geometry of the two half-crystals forming the boundary to use
these commands properly.
Steve