Boron nitride layers

LAMMPS LAMMPS General Discussion
1

Dear LAMMPS users,

I am interested in stacking multiple boron nitride monolayers together. I intend to utilize the Tersoff potential for each monolayer, while employing the Leonard Jones potential between consecutive layers. However, I am encountering difficulties in defining the boron and nitrogen atoms appropriately, as this task presents a challenge for me. My main concern lies in placing the boron atoms from one monolayer differently from those in another monolayer.

Given that the data file should remain unified as one, the task becomes more intricate. Specifically, if I am dealing with four monolayers, I will be required to define eight distinct atom types, each corresponding to the boron and nitrogen atoms of the different monolayers.

I would greatly appreciate any guidance or advice on how to accomplish this task effectively.

Best regards,
Runak

2

Why?

I would say that a simpler way is to keep the number of atom types at the minimum (2 here), and eventually use atom group to differentiate each layer if necessary.

3

It looks like you have not done your due diligence and researched well enough what kind of approaches and solutions already exist for your project. Have a look at the INTERLAYER package in LAMMPS. It contains specialized potentials for that specific case of layered materials including boron nitride. There are plenty of example files too in examples/PACKAGES/interlayer. Using an established and tested (and published) approach should be highly preferable over making up your own (and having to extra effort to validate it).