[lammps-users] Morse potential for B-O pair

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1

Hi LAMMPS Users,
Can anyone suggest Morse potentials for B-O pairs and B-B pairs. I am using for B incorporation in Strontium Zinc Silicate glass.

Thanks and regards

Mukesh Pandey

2

You don’t just want “some” potential for a pair of atom types, but you should look for a consistent complete set for all of your atoms. Such potentials are not very transferable and thus all of them need to be parameterized in a consistent manner to get reliable results. The best way to find such parameter sets is to search the published literature for them. If you don’t find anything suitable you may be forced to learn how to derive such parameters by yourself or look for some “generic” force field (and correspondingly lower accuracy).

Axel.

3

Hi LAMMPS users,
I tried looking in literature specifically in Padone type. If anyone has come across any published or unpublished data, please let me know.
Mukesh Pandey