Dear Lammps users
I want to study Al & O with ReaxC,
1- I want to know what is the refrence of “ffield.reax.Al_Al0_AlN” reax file in potential folder. I have read the “README.reax” but there was not any thing about this file.
2-I recieved a reax file for Al & O from Dr. Adri web site that is for year 2006 that is diffrent in Al & O constants. please any suggestion that which one is newer and better to use?
3- is any one know how I can find the Reax field that used in “Adhesion and nonwetting-wetting transition in the Al-Al2O3 interface” article?
Thanks in advance
Dear Lammps users
I want to study Al & O with ReaxC,
1- I want to know what is the refrence of "ffield.reax.Al_Al0_AlN" reax file
in potential folder. I have read the "README.reax" but there was not any
thing about this file.
i don't know. perhaps somebody else does.
2-I recieved a reax file for Al & O from Dr. Adri web site that is for year
2006 that is diffrent in Al & O constants. please any suggestion that which
one is newer and better to use?
with classical force fields, newer may not automatically mean better
(for your purpose). it is conscientious behavior to test unknown force
field parameters and test them against available reference data and
also make tests as to how well those parameters is transferable to
your specific model.
3- is any one know how I can find the Reax field that used in "Adhesion and
nonwetting-wetting transition in the Al-Al2O3 interface" article?
have you looked up the references and/or asked the authors?? that is
the way to go. nobody here is going to do this for you and you'd have
to get *very* lucky to have somebody here who has run into exactly
that question by himself and can provide an answer.
axel.
Dear Mohammad,
14.05.2013, 10:22, "mohammad ashajer" <[email protected]...>:
Dear Lammps users
I want to study Al & O with ReaxC,
1- I want to know what is the refrence of "ffield.reax.Al_Al0_AlN" reax file in potential folder. I have read the "README.reax" but there was not any thing about this file.
I don't know where S, Si, Al, X part of the parametrization came from, but its CHON-part coincides with the "ffield.reax.budzien", for which there is a reference in README.reax. Maybe you can take a look at the aluminium-related ReaxFF papers that cite the work of Budzien, Thompson and Zybin.
Regards,
Oleg.