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// This is the forcefield file for the Sutton-Chen formulation of the Finnis-Sinclair metallic potential |
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// Useing the quantum corrections due to Kimura, Qi, Cagin and Goddard. For example see |
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// PHYSICAL REVIEW B 59 (5): 3468-3473 FEB 1 1999 |
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|
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begin Options |
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Name SCQSC |
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DistanceMixingRule Arithmetic |
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EnergyMixingRule Geometric |
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// energy unit are eV. Convert to kcal/mol |
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MetallicEnergyUnitScaling 23.0605423 |
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end Options |
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|
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|
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begin BaseAtomTypes |
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//Name mass(amu) |
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Ni 58.710 |
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Cu 63.550 |
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Rh 102.90550 |
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Pd 106.42 |
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Ag 107.8682 |
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Ir 192.217 |
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Pt 195.09 |
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Au 196.97 |
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end BaseAtomTypes |
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|
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|
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begin SCAtomTypes |
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// Name epsilon(eV) c m n alpha(angstroms) |
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Ni 0.0073767 84.745 5.0 10.0 3.5157 |
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Cu 0.0057921 84.843 5.0 10.0 3.6030 |
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Rh 0.0024612 305.499 5.0 13.0 3.7984 |
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Pd 0.0032864 148.205 6.0 12.0 3.8813 |
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Ag 0.0039450 96.524 6.0 11.0 4.0691 |
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Ir 0.0037674 224.815 6.0 13.0 3.8344 |
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Pt 0.0097894 71.336 7.0 11.0 3.9163 |
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Au 0.0078052 53.581 8.0 11.0 4.0651 |
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end SCAtomTypes |
