[lammps-users] problem with simulating alloy with single-element eam potentials

Hi everyone:
I wanna simulate alloy with single-element eam potentials.
For example, with cuu3 and auu3 I wrote like below:
“…
pair_coeff 1 1 niu3
pair_coeff 2 2 alu9
…”
but errors occur.
When I made a little change like this:
“…
pair_coeff * * nialhjea 1 2
…” it works well.

Could anyone tell me why the former one does not work?
Thanks a lot!

See this page:

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

What pair_style command are you using? If you’re using eam/alloy, looks like the problem is that you haven’t defined you’re 1 2 cross interactions.

Paul

I use the eam pair_style because I don’t have the setfl file for the alloy I wanna
simulate. And I think the 1 2 cross interactions should be automatically done as
the instruction
" Different single-element files can be assigned to different atom types to model an alloy system. The mixing to create alloy potentials for type pairs with I != J is done automatically the same way that the serial DYANMO code originally did it; you do not need to specify coefficients for these type pairs."
But it does not work…

2006/12/20, Paul Crozier <[email protected]…24… >: