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SiC.tersoff.zbl
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SiC.tersoff.zbl
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# DATE: 2009-04-15 CONTRIBUTOR: David Farrell, [email protected] CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998)
# Tersoff parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units
# other quantities are unitless
# These parameters are from Devanathan JNM 1998, adapted to fit the form used in LAMMPS (tersoff PRB 37 1988 instead of 1989 form)
# Z_i, Z_j are the charges of the i,j th nuclei from the coulomb potential
# ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function
# These parameters have been taken from Devanathan et al JNM 253, 1998 and a private communication on the ZBL potential, thanks goes to Ram Devanathan for help
# with the ZBL potential.
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale
Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14
Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 14 14 .95 14
Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.85 .15 0.0 0.0 14 6 .95 14
C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14
C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 6 6 .95 14
C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 1.95 .15 0.0 0.0 6 14 .95 14
Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14
C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14