| 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 |
chuckv |
862 |
Name SCQSC |
| 7 |
|
|
DistanceMixingRule Arithmetic |
| 8 |
|
|
EnergyMixingRule Geometric |
| 9 |
chuckv |
830 |
// energy unit are eV. Convert to kcal/mol |
| 10 |
chuckv |
1154 |
MetallicEnergyUnitScaling 23.0605423 |
| 11 |
chuckv |
830 |
end Options |
| 12 |
|
|
|
| 13 |
|
|
|
| 14 |
gezelter |
1279 |
begin BaseAtomTypes |
| 15 |
chuckv |
722 |
//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 |
gezelter |
1279 |
end BaseAtomTypes |
| 25 |
chuckv |
722 |
|
| 26 |
|
|
|
| 27 |
|
|
begin SCAtomTypes |
| 28 |
|
|
// Name epsilon(eV) c m n alpha(angstroms) |
| 29 |
chuckv |
862 |
Ni 0.0073767 84.745 5.0 10.0 3.5157 |
| 30 |
|
|
Cu 0.0057921 84.843 5.0 10.0 3.6030 |
| 31 |
|
|
Rh 0.0024612 305.499 5.0 13.0 3.7984 |
| 32 |
|
|
Pd 0.0032864 148.205 6.0 12.0 3.8813 |
| 33 |
|
|
Ag 0.0039450 96.524 6.0 11.0 4.0691 |
| 34 |
|
|
Ir 0.0037674 224.815 6.0 13.0 3.8344 |
| 35 |
|
|
Pt 0.0097894 71.336 7.0 11.0 3.9163 |
| 36 |
|
|
Au 0.0078052 53.581 8.0 11.0 4.0651 |
| 37 |
chuckv |
722 |
end SCAtomTypes |
