Reax/c and potential set

Dear Lammps users and Developers.

have requested the Reaxff potential set of " Zhang, Gagin, van  Duin, and Goddard (2004) ,Adhesion and nonwetting-wetting transition in the Al/alpha-Al2O3 interface, Phys Rev B 69, 045423" Article.

fro Dr. van Duin. he said he did change the functional form for ReaxFF around 2005, which was after the Zhang et al. work

I want to know the reax/c can support this potential set?

Thanks

Hadi

Hello Hadi,

the doc page for reax/c pair style clearly states that

"The version implemented in LAMMPS uses the functional forms documented in the supplemental information of the following paper: (Chenoweth et al., 2008). The version integrated into LAMMPS matches the most up-to-date version of ReaxFF as of summer 2010. For more technical details about the pair reax/c implementation of ReaxFF, see the (Aktulga) paper."

http://lammps.sandia.gov/doc/pair_reax_c.html

It already includes the changes Prof. van Duin told you about, so I think you cannot directly apply that 2004 force field in LAMMPS ReaxFF implementation.

Regards,
Oleg.

27.08.2013, 15:51, "Hadi Sedaghat" <[email protected]>:

Both pair_style reax and reax/c provide some switches that you may be
able to use to create the correct 2004 Al/O potential. You can verify
that you have gotten it right by reproducing some results from the
paper.