| 1 |
chuckv |
722 |
// This is the forcefield file for the Sutton-Chen formulation of the Finnis-Sinclair metallic potential |
| 2 |
|
|
// Useing the quantum corrections due to Kimura, Qi, Cagin and Goddard. For example see |
| 3 |
|
|
// PHYSICAL REVIEW B 59 (5): 3468-3473 FEB 1 1999 |
| 4 |
|
|
|
| 5 |
chuckv |
830 |
begin Options |
| 6 |
|
|
Name "SCQSC" |
| 7 |
|
|
DistanceMixingRule "Arithmetic" |
| 8 |
|
|
EnergyMixingRule "Geometric" |
| 9 |
|
|
// energy unit are eV. Convert to kcal/mol |
| 10 |
|
|
EnergyUnitScaling 0.02306054 |
| 11 |
|
|
end Options |
| 12 |
|
|
|
| 13 |
|
|
|
| 14 |
chuckv |
722 |
begin AtomTypes |
| 15 |
|
|
//Name mass(amu) |
| 16 |
|
|
Ni 58.710 |
| 17 |
|
|
Cu 63.550 |
| 18 |
|
|
Rh 102.90550 |
| 19 |
|
|
Pd 106.42 |
| 20 |
|
|
Ag 107.8682 |
| 21 |
|
|
Ir 192.217 |
| 22 |
|
|
Pt 195.09 |
| 23 |
|
|
Au 196.97 |
| 24 |
|
|
end AtomTypes |
| 25 |
|
|
|
| 26 |
|
|
|
| 27 |
|
|
begin SCAtomTypes |
| 28 |
|
|
// Name epsilon(eV) c m n alpha(angstroms) |
| 29 |
|
|
Ni 0.00073767 84.745 5.0 10.0 3.5157 |
| 30 |
|
|
Cu 0.00057921 84.843 5.0 10.0 3.6030 |
| 31 |
|
|
Rh 0.00024612 305.499 5.0 13.0 3.7984 |
| 32 |
|
|
Pd 0.00032864 148.205 6.0 12.0 3.8813 |
| 33 |
|
|
Ag 0.00039450 96.524 6.0 11.0 4.0691 |
| 34 |
|
|
Ir 0.00037674 224.815 6.0 13.0 3.8344 |
| 35 |
|
|
Pt 0.00097894 71.336 7.0 11.0 3.9163 |
| 36 |
|
|
Au 0.00078052 53.581 8.0 11.0 4.0651 |
| 37 |
|
|
end SCAtomTypes |
