Dear all
I have sent you an email before but I still confused about my issue. There are a few more question I want to ask you for advice. I’m really know little about molecular dynamics. What I want to simulate is liquid iron diffusing and eroding the graphite at about 1800K, and the graphite keeps in solid state.
Can Lammps simulate the process?
During the simulation, should I start from a low temperature and heat up the iron-graphite system to the temperature which the iron change into liquid state? Or I can start from a high temperature is appropriate?
Can Fe-H EAM potential be used to simulate Fe-Fe interaction?
Looking forward and thanks for your kindly reply!
Dear all
I have sent you an email before but I still confused about my issue.
There are a few more question I want to ask you for advice. I'm really know
that is a discussion that you first and foremost should have with your
adivser. a mailing list for a specific software is no place to learn
how to do your research.
little about molecular dynamics. What I want to simulate is liquid iron
if you know so little about MD, then your first line of action should
be to learn more about it. and this is not something that you can
learn right on the side while starting your project. this requires
quite a bit of background knowledge and has to be learned in stages.
if you don't understand how to do correctly run and analyze an MD for
a simple atomic liquid, for example, how can you ever expect to be
able to do as complex a system as you describe you want to do.
diffusing and eroding the graphite at about 1800K, and the graphite keeps in
solid state.
1) Can Lammps simulate the process?
this is the wrong question. this is not a question about LAMMPS but
whether this can be done with (classical) MD at all and if yes, what
kind of model do you need to represent the process as accurately as
you need.
2) During the simulation, should I start from a low temperature and
heat up the iron-graphite system to the temperature which the iron change
into liquid state? Or I can start from a high temperature is appropriate?
the answer to that kind of question will reveal itself to you almost
automatically, once you have learned more about MD simulations.
3) Can Fe-H EAM potential be used to simulate Fe-Fe interaction?
yes and no. each potential is designed to represent certain conditions
well, as it has to be a compromise due to fitting a high-dimensional
problem to a limited number of variables. you can learn from the
publication describing a specific parameterization and from making
tests whether a potential is adequate for your needs. again, this is
something that will come automatically to you during the process of
learning how to do MD correctly when taught by a competent teacher.