| 1 |
chuckv |
2421 |
// This is the forcefield file for the Sutton-Chen formulation of the Finnis-Sinclair metallic potential |
| 2 |
|
|
// See Rafii-Tabar and Chen Phil. Mag. Letters. 63(1991), 217-224 for alloy formulation for SC varient |
| 3 |
|
|
|
| 4 |
chuckv |
2529 |
begin Options |
| 5 |
chuckv |
3134 |
Name SC |
| 6 |
|
|
DistanceMixingRule Geometric |
| 7 |
|
|
EnergyMixingRule Geometric |
| 8 |
chuckv |
2529 |
// energy unit are eV. Convert to kcal/mol |
| 9 |
|
|
EnergyUnitScaling 0.02306054 |
| 10 |
|
|
end Options |
| 11 |
chuckv |
2421 |
|
| 12 |
gezelter |
3434 |
begin BaseAtomTypes |
| 13 |
chuckv |
2421 |
//Name mass(amu) |
| 14 |
|
|
Ni 58.710 |
| 15 |
|
|
Cu 63.550 |
| 16 |
|
|
Rh 102.90550 |
| 17 |
|
|
Pd 106.42 |
| 18 |
|
|
Ag 107.8682 |
| 19 |
|
|
Ir 192.217 |
| 20 |
|
|
Pt 195.09 |
| 21 |
|
|
Au 196.97 |
| 22 |
|
|
Pb 207.2 |
| 23 |
|
|
Al 26.981538 |
| 24 |
gezelter |
3434 |
end BaseAtomTypes |
| 25 |
chuckv |
2421 |
|
| 26 |
|
|
|
| 27 |
|
|
begin SCAtomTypes |
| 28 |
|
|
// Name epsilon(eV) c m n alpha(angstroms) |
| 29 |
|
|
Ni 0.0015714 39.755 6.0 9.0 3.52 |
| 30 |
|
|
Cu 0.0012386 39.755 6.0 9.0 3.61 |
| 31 |
|
|
Rh 0.00049371 145.658 6.0 12.0 3.80 |
| 32 |
|
|
Pd 0.00041790 108.526 7.0 12.0 3.89 |
| 33 |
|
|
Ag 0.00025415 145.658 6.0 12.0 4.09 |
| 34 |
|
|
Ir 0.00024489 337.831 6.0 14.0 3.84 |
| 35 |
|
|
Pt 0.0019835 34.428 8.0 10.0 3.92 |
| 36 |
|
|
Au 0.0012794 34.428 8.0 10.0 4.08 |
| 37 |
|
|
Pb 0.00055772 45.882 7.0 10.0 4.95 |
| 38 |
|
|
Al 0.0033307 16.460 6.0 7.0 4.05 |
| 39 |
|
|
end SCAtomTypes |
