Can LAMMPS be used?

LAMMPS LAMMPS Mailing List Mirror
1

Hello LAMMPS community,

I found the LAMMPS software and wonder if I can solve the problem
described below:

A specimens surface is sputtered with Tantalum atoms in a vacuum which was
initially filled with Argon. It is assumed that there are still some few
Argon atoms in the vacuum that will be incorporated in the Tantalum
lattice during the sputtering process. What I want to investigate is how
the Tantalum lattice is deformed by this incorporation of Argon atoms.
Therefore I was thinking about investigating a 2D or maybe also a 3D bcc
lattice with the places identified to be filled by Argon. By putting 864
Argon atoms in a randomizes distribution in a lattice of 10000 Tantalum
atoms I want to see how the lattice parameters change and maybe on top how
the density of the over all lattice changes.

Do you think that LAMMPS is capable of performing this investigation? Does
anyone already have some experiences in this direction and maybe can give
me some support as I will be a first-timer with LAMMPS.

Thanks for your feedback.

Kind regards,
Marcel

2

LAMMPS can model an Argon/Tantalum system with
atoms diffusing around in the gas or on a surface and
interacting. The questions you have to answer to
build the model are:

a) what potential is right for this system
b) what will make the Argon atom want to bind
    to certain locations on the Tantalum substrate

If that occurs, then you can run with NPT in the
directions lateral to the surface and the surface
will relax however it wants as Argon saturates it.

Steve