Hello,
i’m trying to use the MEAM Potential for Mo-Si from this Paper[Baskes:"Atomistic potetntials for the molybdenum-silicon system], but i’m not able to reproduce the lattice constants and energies for Mo3Si. This is my library-file:
#MEAM-Parameters for Mo and Si
elt lat z ielement atwt
alpha b0 b1 b2 b3 alat esub asub
t0 t1 t2 t3 rozero ibar
‘Mo’ ‘bcc’ 8 42 95.94
5.85 4.48 5.0 1.0 1.0 3.15 6.810 0.99
1 5.00 9.34 -2.90 1.60 0
‘Si’ ‘dia’ 4 14 28.0855
4.87 4.40 5.5 5.5 5.5 5.43 4.630 1.00
1 2.05 4.47 -1.8 2.05 0
And this is the parameter-file i created:
Cmin(2,2,2) = 2.0
Cmax(2,2,2) = 2.6
Cmin(1,1,1) = 0.8
nn2(1,1)=1
nn2(1,2)=1
nn2(2,2)=1
lattce(1,2)=‘b1’
Ec(1,2)=5.92
alpha(1,2)=5.80
re(1,2)=2.70
Cmax(2,1,2) = 2.6
Cmin(1,2,2) = 0.8
rc = 4.3
ialloy=1
augt1=0
emb_lin_neg=1
bkgd_dyn=1
It would be really nice if you could help me. I think there is something wrong in the parameter-file.
best wishes Robert