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root/group/trunk/OOPSE-4/forceFields/SuttonChen.QSC.frc
Revision: 2421
Committed: Wed Nov 9 00:11:15 2005 UTC (18 years, 9 months ago) by chuckv
File size: 787 byte(s)
Log Message:
Added force files for Sutton-Chen and Quantum Sutton-Chen

File Contents

# User Rev Content
1 chuckv 2421 // 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     begin AtomTypes
6     //Name mass(amu)
7     Ni 58.710
8     Cu 63.550
9     Rh 102.90550
10     Pd 106.42
11     Ag 107.8682
12     Ir 192.217
13     Pt 195.09
14     Au 196.97
15     end AtomTypes
16    
17    
18     begin SCAtomTypes
19     // Name epsilon(eV) c m n alpha(angstroms)
20     Ni 0.00073767 84.745 5.0 10.0 3.5157
21     Cu 0.00057921 84.843 5.0 10.0 3.6030
22     Rh 0.00024612 305.499 5.0 13.0 3.7984
23     Pd 0.00032864 148.205 6.0 12.0 3.8813
24     Ag 0.00039450 96.524 6.0 11.0 4.0691
25     Ir 0.00037674 224.815 6.0 13.0 3.8344
26     Pt 0.00097894 71.336 7.0 11.0 3.9163
27     Au 0.00078052 53.581 8.0 11.0 4.0651
28     end SCAtomTypes