Dear all,
I am writing because I am interested to know whether someone has managed to implement the Feuston and Garofalini potential to study the Amorphous silica. The Feuston and Garofalini potential is an specific potential function, it is a 3-body potential in order to consider the covalent binding. This potential is a modification of the Born Mayer Hugging pair potential, adding a 3-body interaction. The reference is the following:
J. Chem Phys. 89 (1988) 5818
I found that several years ago, this issue was published in this forum, someone was looking for help for this potential. For this reason, I wondered whether this potential was already implemented in this code.
If anyone has worked with this potential with LAMMPS, I would be very grateful to contact him/her.
The link of the previous conversation about this field are the following:
https://matsci.org/t/lammps-users-interatomic-potential-garofalini/9385
https://matsci.org/t/feuston-garofalini-potential/23556
Looking forward to hearing from you
Thank you very much in advance
Best regards
PD: in any case, if nobody has managed to implement this potential, my intention is to do it. Therefore. As soon as I manage to do it I will report to the LAMMPS team.
Fernando Mota García
CIEMAT
National Fusion Laboratory
Fusion Technology Division
Avda. Complutense 40, 28040
Madrid, Spain
Tlf: 619 51 24 72
No, I don’t think it has been added to public LAMMPS. You could check with Ed Webb, a prof at Lehigh Univ.
I believe that years ago he worked with this potential and LAMMPS. Perhaps he has an old copy of what he coded.
Regardless, if you add it, it would be great if you contribute it to LAMMPS. Also note that with pair hybrid
it’s possible you would only need to implement the 3-body term and you could leverage an existing pairwise
potential.
Steve
Dear Steve,
Thank you very much for your kind email and for your suggestions.
Best regards
Fernando Mota García
CIEMAT
National Fusion Laboratory
Fusion Technology Division
Avda. Complutense 40, 28040
Madrid, Spain
Tlf: 619 51 24 72
Enviado el: lunes, 31 de mayo de 2021 16:26
Hi Fernando
LAMMPS potential folder includes the Vashishta potential which is well suited for amorphous SiOx
Best
Pascal
Dear Pascal,
Thank you very much for your suggestion. In the meantime, I try to implement the Feuston and Garofalini potential, I will prove to use the Vashishta potential. It would be interesting to make a comparison between both potentials.
Best regards
You could use ReaxFF too for crystalline and amorphous silica modeling, though ReaxFF is computational expensive compared to other classical force fields.
https://link.springer.com/article/10.1007/s10853-016-0242-8
https://www.sciencedirect.com/science/article/pii/S0013794418308877
Sanjib