[lammps-users] How to introduce current flow in lammps

Hi,

I’m relatively new to lammps. I’ve learned a lot from this newsletter and the documentation. However, I was not able to find a command to introduce a current to a simulation. I want to pass current through a nanowire and possibly look at electromigration and heating as a result. I’m not sure if there is a command to do this, if fix efield is the command that I’m looking for (which I don’t think it is), or if I will have to create/modify a fix command. Any help will be greatly appreciated. Thanks.

Jian Cheng
University of Illinois at Chicago

Hi,
I'm relatively new to lammps. I've learned a lot from this newsletter and
the documentation. However, I was not able to find a command to introduce a
current to a simulation. I want to pass current through a nanowire and
possibly look at electromigration and heating as a result. I'm not sure if
there is a command to do this, if fix efield is the command that I'm looking
for (which I don't think it is), or if I will have to create/modify a fix
command. Any help will be greatly appreciated. Thanks.

you have to figure out what kind of model you want to use for
interaction of the atoms with the current. LAMMPS does classical
MD where electrons are effectively integrated out.

as usual, the best way to research whether some kind of simulation
is feasible is not the manual, but the literature. if the simulation would
be possible, chances are high that somebody has done something
similar already. if not, you should be doubly careful to think about
how to approach your simulation.

cheers,
    axel.