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DMOL is a trademark of AccelRys. Inc.
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N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. O. E. Henriksson, E. Salonen, K. Nordlund, and K. Albe, J. Appl. Phys. (submitted). The parameters used for the W-H system are as follows: H-H: γ=12.33, S=2.3432, Β=1.9436 Å-1, D0 =4.7509 eV, r0 =0.74144 Å, c=0.0, d=1.0, h=1.0, 2μ=4.0 Å-1, Rcut =1.4 Å, D=0.3 Å; W-W: γ=0.001 882 27, S=1.927 082 35, Β=1.385 276 32 Å-1, D0 =5.418 607 94 eV, r0 =2.340 953 09 Å, c=2.149 689 18, d=0.171 256 22, h=-0.277 801 44, 2μ=0.458 764 88 Å-1, Rcut =3.5 Å, D=0.3 Å; and W-H: γ=0.0054, S=1.2489, Β=1.523 28 Å-1, D0 =2.748 eV, r0 =1.727 Å, c=1.788, d=0.8255, h=0.389 123 95, 2μ=0.0 Å-1, Rcut =2.15 Å, D=0.2 Å.
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