I am trying to use a potential developed by Lee et all ( PRB 64:184102
"Second nearest-neighbor modified embedded atom potentials for bcc
transition metals")
My problem is that the parameters in the library.meam are not well
documented. Right now, i am trying to find the corresponding settings
between the paper and Lammps. Can you help me by filling in the
missing information and correcting any mistakes? I would volunteer to
write a section for the documentation on this, once i got it working.
PAPER
-> LAMMPS
E_c (sublimation Energy)
-> goes into alpha
B (Bulk Modulus)
-> goes into alpha
E_c, B
-> alpha=sqrt((9*B*Omega)/E_c) with Omega=1/2 alat**3 for bcc
A(parameter of the embedding function)
-> ?
R_e (equilibrium nearest-neighbor distance)
-> ?
beta_0 -> b0
beta_1 -> b1
beta_2 -> b2
beta_3 -> b3
? -> t0
t1 -> t1
t2 -> t2
t3 -> t3
Cmax -> Cmax (in the second file)
Cmin -> Cmin (in the second file)
S(screening function on the second nearest-neighbor interactions)- > ?
d ->?
?-> alat
? ->esub
?->asub
?->rozero
3 -> ibar since they used G = 2/(1+exp(-Gamma))
Thank you in advance,
Tobias