Dear,
I am using your lammps to simulate the deformation of alloy. I need to add my own potential table , but I’m not sure in your eam/alloy potential table ,is the potential function of the element of in alloy the same as the counterpart of the pure element ?
By the way, when I make the potential table, taking the phi which is the function of r for example ,must the value of r be from 0 to Rc( cutoff distance )? Can I make the value from 0.5 ( for example )to Rc ?
Thank a lot.
suzhi Li
Suzhi,
/is the potential function of the element of in alloy the same as the
counterpart of the pure element ?/
No. In funcfl files (single element), the pair potential is written as
an effective charge Z. You can get the pair potential using the relation
r*phi = 27.2 * 0.529 * Zi * Zj
In setfl files (alloy or multielement), the pair potential is written as r*phi
/must the value of r be from 0 to Rc( cutoff distance )?/
The r values should range from 0 to rc-dr.
You can get further details here :
http://lammps.sandia.gov/doc/pair_style_eam.html
http://web.ics.purdue.edu/~asubrama/pages/EAM_Potential_format.htm
Arun