SiC_Erhart-Albe.tersoff

# Si and C mixture, parameterized for Tersoff potential
# this file is from ulomek(at)imm.rwth-aachen.de
# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005)

# m=n=beta=1
# R,D,gamma,c,d ->same
# lambda1=beta*sqrt(2*S)
# lambda2=beta*sqrt(2/S)
# lambda3=2*mu=0
# costheta0=-h
# A=D0/(S-1)*exp(lambda1*r0)
# B=S*D0/(S-1)*exp(lambda2*r0)

# 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 = Angstroms
#   other quantities are unitless

# format of a single entry (one or more lines):
#   element 1, element 2, element 3,
#   m, gamma, lambda3, c, d, costheta0, n,
#   beta, lambda2, B, R, D, lambda1, A

C   C   C    1 0.11233 0 181.91 6.28433 -0.5556 1
             1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449

Si  Si  Si   1 0.114354 0 2.00494 0.81472 -0.259 1
             1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128

Si  Si  C    1 0.011877 0 273987 180.314 -0.68 0
             0 0 0 2.4 0.2 0 0

Si  C   C    1 0.011877 0 273987 180.314 -0.68 1
             1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144

C   Si  Si   1 0.011877 0 273987 180.314 -0.68 1
             1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144

C   Si  C    1 0.11233 0 181.910 6.28433 -0.5556 0
             0 0 0 2 0.15 0 0

C   C   Si   1 0.011877 0 273987 180.314 -0.68 0
             0 0 0 2.4 0.2 0 0

Si  C   Si   1 0.114354 0 2.00494 0.81472 -0.259 0
             0 0 0 2.82 0.14 0 0