Dear LAMMPS users,
Just out of curiosity has anyone implemented or made use of the SiC potential reported in:
P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino, “Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide,” Journal of Applied Physics, vol. 101, no. 10, pp. 103515–103515–12, May 2007.
I wanted to check before I attempt to do so. Any help or suggestions would be great!
Regards,
Stefan
Answer 0:
Not that I am aware of.
Answer 1:
[[email protected]... potentials] grep \-i vash \*
\[athomps@\.\.\.2929\.\.\. potentials\]
Answer 2:
From what I recall, that SiC potential is similar to Stillinger-Weber,
but with a different two-body term. So, you may be able to create it
by combining Stillinger-Weber with one or more two-body potentials
using pair_style hybrid/overlay. More elegantly, you could create a
new pair_style that is a C++ child class of PairSW.
Aidan
Hi Aidan,
Thank you for the quick response. Yes , the potential is essentially a two-body pairwise term with a modified Stillinger-Weber term.
Both the two-body and SW potentials are not conventional so hybrid/overlay won’t work. It looks like (as you stated) the best way to do this is by creating a new pair_style.
Thanks,
Stefan