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31 lines
1.6 KiB
Plaintext
31 lines
1.6 KiB
Plaintext
# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566 (1989)
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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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# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248)
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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 38049 4.3484 -0.57058 0.72751 1.5724E-07 2.2119 346.74 1.95 0.15 3.4879 1393.6
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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 38049 4.3484 -0.57058 0.72751 1.5724E-07 1.97205 395.145 2.35726 0.1527 2.9839 1597.311
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C Si C 3 1 0 38049 4.3484 -0.57058 0.72751 0 0 0 1.95 0.15 0 0
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C C Si 3 1 0 38049 4.3484 -0.57058 0.72751 0 0 0 2.357260 0.15271 0 0
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Si C C 3 1 0 100390 16.217 -0.59825 0.78734 1.1E-06 1.97205 395.145 2.35726 0.1527 2.9839 1597.31114
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Si Si C 3 1 0 100390 16.217 -0.59825 0.78734 0 0 0 2.35726 0.15271 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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