2014-10-09 11:24:00 +08:00
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# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 49, 16349 (1994)
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2011-05-04 01:35:22 +08:00
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# Si and C mixture, parameterized for Tersoff potential
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# this file is from Saurav Goel - sg258@hw.ac.uk
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2014-10-09 11:24:00 +08:00
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# J. Tersoff, Phys. Rev. B, 49, 16349 (1994).
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2011-05-04 01:35:22 +08:00
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# Tersoff parameters for various elements and mixtures
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units:
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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# m, gamma, lambda3, c, d, costheta0, n,
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# beta, lambda2, B, R, D, lambda1, A
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# Tersoff's nomenclature - - - c d h n beta mu B R = (R+S)/2 D = (S-R)/2 Lambda A
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C C C 3 1 0 19981 7.034 -0.33953 0.99054 4.1612E-06 2.3064 389.63 1.95 0.15 3.4653 1544.8
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Si Si Si 3 1 0 100390 16.217 -0.59825 0.78734 1.1E-06 1.7322 471.18 2.85 0.15 2.4799 1830.8
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C Si Si 3 1 0 19981 7.034 -0.33953 0.99054 4.1612E-06 2.0193 432.1540 2.357260 0.15271 2.9726 1681.731
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C Si C 3 1 0 19981 7.034 -0.33953 0.99054 0 0 0 1.95 0.15 0 0
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C C Si 3 1 0 19981 7.034 -0.33953 0.99054 0 0 0 2.35726042 0.15271 0 0
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Si C C 3 1 0 100390 16.217 -0.59825 0.78734 1.1E-06 2.0193 432.154 2.357260 0.152719 2.9726 1681.73125
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Si Si C 3 1 0 100390 16.217 -0.59825 0.78734 0 0 0 2.35726 0.152719 0 0
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Si C Si 3 1 0 100390 16.217 -0.59825 0.78734 0 0 0 2.85 0.15 0 0
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