| 2 |
|
// See Rafii-Tabar and Chen Phil. Mag. Letters. 63(1991), 217-224 for alloy formulation for SC varient |
| 3 |
|
|
| 4 |
|
begin Options |
| 5 |
< |
Name "SC" |
| 6 |
< |
DistanceMixingRule "Geometric" |
| 7 |
< |
EnergyMixingRule "Geometric" |
| 5 |
> |
Name SC |
| 6 |
> |
DistanceMixingRule Geometric |
| 7 |
> |
EnergyMixingRule Geometric |
| 8 |
|
// energy unit are eV. Convert to kcal/mol |
| 9 |
|
EnergyUnitScaling 0.02306054 |
| 10 |
|
end Options |
| 11 |
|
|
| 12 |
< |
begin AtomTypes |
| 12 |
> |
begin BaseAtomTypes |
| 13 |
|
//Name mass(amu) |
| 14 |
|
Ni 58.710 |
| 15 |
|
Cu 63.550 |
| 21 |
|
Au 196.97 |
| 22 |
|
Pb 207.2 |
| 23 |
|
Al 26.981538 |
| 24 |
< |
end AtomTypes |
| 24 |
> |
end BaseAtomTypes |
| 25 |
|
|
| 26 |
|
|
| 27 |
|
begin SCAtomTypes |
