forked from lijiext/lammps
49 lines
1.7 KiB
Plaintext
49 lines
1.7 KiB
Plaintext
# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005)
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# Si and C mixture, parameterized for Tersoff potential
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# this file is from ulomek(at)imm.rwth-aachen.de
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# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005)
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# m=n=beta=1
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# R,D,gamma,c,d ->same
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# lambda1=beta*sqrt(2*S)
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# lambda2=beta*sqrt(2/S)
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# lambda3=2*mu=0
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# costheta0=-h
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# A=D0/(S-1)*exp(lambda1*r0)
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# B=S*D0/(S-1)*exp(lambda2*r0)
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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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C C C 1 0.11233 0 181.91 6.28433 -0.5556 1
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1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449
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Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1
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1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128
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Si Si C 1 0.011877 0 273987 180.314 -0.68 0
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0 0 0 2.4 0.2 0 0
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Si C C 1 0.011877 0 273987 180.314 -0.68 1
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1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144
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C Si Si 1 0.011877 0 273987 180.314 -0.68 1
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1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144
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C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0
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0 0 0 2 0.15 0 0
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C C Si 1 0.011877 0 273987 180.314 -0.68 0
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0 0 0 2.4 0.2 0 0
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Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0
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0 0 0 2.82 0.14 0 0
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