Hello all,
I am carrying out a simulation in which Cu metal is interacting with oxygen atoms(gas O2). Now I am defining Copper as fcc lattice and its lattice constant. however for defining oxygen, what should i take the lattice structure and its constant.
Regards,
Hello all,
I am carrying out a simulation in which Cu metal is interacting with oxygen
atoms(gas O2). Now I am defining Copper as fcc lattice and its lattice
constant. however for defining oxygen, what should i take the lattice
structure and its constant.
oxygen is not a metal, but a diatomic molecule and a gas (obviously)
doesn't have a crystal structure or lattice. in fact, unless you want
to simulate oxygen gas at elevated pressure, you'll hardly find any
oxygen atoms at all in the simulation cell for typical atomic scale
simulations at ambient conditions. you can easily check by
approximating oxygen with an ideal gas and computing the per
atom/molecule volume.
axel.
Thank you axel,
If i have to take a few oxygen molecules in a small group, then how to create it in lammps script.
Thank you axel,
If i have to take a few oxygen molecules in a small group, then how to
create it in lammps script.
there are multiple ways, which is best applicable or most convenient
depends on the details of your simulation and force field.
LAMMPS comes with a thick manual and lots of examples. please help
yourself. it is not the job of this mailing list to do your "homework"
for you.
axel.