Dear Axel and Lammps users
i am trying to relax grain boundaries in Fe-C polycrystall and in
order to relax them i used the annealing method which first heats up
the system from 0.01 to 600 K in 0.001 timesteps and thermo 100 for
100ps in the run of 200000. i used NPT ensemble to heat up the system
but the problem is after the system reaches to 4 K , there are lots of
disorders in grains and the grain boundaries get more wider. can any
one help me to figure it out?
Thanks in advance
Maryam
Dear Axel and Lammps users
i am trying to relax grain boundaries in Fe-C polycrystall and in
order to relax them i used the annealing method which first heats up
the system from 0.01 to 600 K in 0.001 timesteps and thermo 100 for
100ps in the run of 200000. i used NPT ensemble to heat up the system
but the problem is after the system reaches to 4 K , there are lots of
disorders in grains and the grain boundaries get more wider. can any
one help me to figure it out?
in which way is this a "LAMMPS question" apart from the fact that you
are using LAMMPS to do your simulations?
what you seem to be asking is that somebody would explain your
research to you. that would be the task of your adviser and/or more
experienced colleagues.
axel.
There are many published papers on this subject and some of them describe their simulation protocols in enough detail that you can recreate them in LAMMPS, with some effort. Once you are able to reproduce the previous work of others, you will be skilled enough to attack the problem that you are interested in. Just reading the LAMMPS manual is not sufficient.