Different potential file

LAMMPS LAMMPS Mailing List Mirror
1

Hi Everyone

This is Tasmia here. I am new in lammps. I am stuck in a problem that is how to call two different potential file in one lammps input file?

So that, For example the simulation box is filler up with one type of metal and sphere inside of that cell which will be made up with another type of metal.

Just to be clear, I am not talking about alloys.

Thanks
Tasmia

2

Hi Everyone

This is Tasmia here. I am new in lammps. I am stuck in a problem that is how
to call two different potential file in one lammps input file?

So that, For example the simulation box is filler up with one type of metal
and sphere inside of that cell which will be made up with another type of
metal.

i think you are putting the carriage before the horse here by asking
such a question in such a general way. there are multiple possible
approaches, some of which can be applied in general, some have serious
problems in some cases; some are more detailed and specific, some are
less accurate or flat out wrong.

however, before even asking about how to implement something on a
technical level you should look into the following in order to make an
informed choice:

- have people done simulations of similar systems before? if yes, what
kind of potential did they use? how did they handle the metal-metal
interactions? did they do a validation how well the metal-metal
interface is represented?

- what level of accuracy do you desire or require for your study? are
there any empirical types of potentials, that can deliver this?

- what kind of computational cost are you willing and able to carry?
as a simple benchmark, you could, for example build a system, where
both components are made from the same type of metal and then see, if
the simulation and the investigation of properties that you are
interested in is feasible and the results of acceptable accuracy. this
could then also be a benchmark for testing out multiple metals (by
using the same kind of multi-component interaction scheme and
comparing the results).

you probably also want to discuss this with your adviser/supervisor
and experienced colleagues.

axel.