Airebo with meam & lj/cut in hybrid pair style

LAMMPS LAMMPS General Discussion
1

Hi there,
I am doing a simulation consists of 4 atom types namely Nb,Ti,V,C.
Is it possible to use meam for Nb-Ti-V interaction,
Airebo for C-C interaction & lj/cut for Nb-C,Ti-C,V-C interaction?

2

Technically, yes. Whether this is resulting in a good model depends strongly on the kind of system you want to model and how suitable the individual parameter sets are you can find for this.

For example, with this setup, the C atoms will not contribute to the embedding function for the MEAM potential. This is a minor error, if you have two objects, one entirely from C atoms and a second entirely from the metal atoms, but it will be a disaster if you have just one mixed compound from all 4 atom types.

3

The system is like medium entropy alloy reinforced with C nanoparticles.
NbTiV alloy particle+ C nanoparticles.
So,According to you,meam+airebo+ lj/cut will produce more/less accurate result,right?

4

It will not be a disaster caused by combining the pair styles with pair style hybrid.

But the reliability of the MEAM and LJ parameters is independent from that and you will have to make tests to verify their applicability as well

1 Like
5

@akohlmey, can I use tersoff for Carbon atoms instead of AIREBO?

6

Do you need my permission?

1 Like
7

LOL…no,just wants to know whether it’ll be relevant to use tersoff in hybrid with meam? As tersoff is a manybody potential.

8

So is AIREBO.

9

Gotcha