LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] creating grain boundary using two supercell
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] creating grain boundary using two supercell


From: Steve Plimpton <sjplimp@...24...>
Date: Wed, 15 Nov 2017 14:25:23 -0700

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


On Mon, Nov 6, 2017 at 5:40 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Sun, Nov 5, 2017 at 9:09 PM, Keshab Bashyal <kbashyal@...3211...> wrote:
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.

 
Thank you.

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...655....net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users