[lammps-users] tugsten potential

I am just looking for previous molecular dynamics simulations with tugsten but it seems that there are no one with LAMMPS package.

In the literature tugsten is found to be simulated with MEAM or EAM potentials and different parametrizations.

¿does anybody knows if that parametrizations are included in LAMMPS or a different potential fits tugsten?

thanks!

diego

You can create a MEAM or EAM potential file for tungsten by getting the parameters from literature. There is also one paper using Tersoff potential to describe the interaction in tungsten carbide. It is relatively easier to fit the parameters in the paper into Tersoff potential in LAMMPS. However, I’m not sure if it works for tungsten crystal. You can have a try.

Xiaopeng