SiC_Erhart-Albe.tersoff
e62a6b19bf33lammm-master-deprecated

SiC_Erhart-Albe.tersoff
View Options

			# 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=betasqrt(2S)
			# lambda2=beta*sqrt(2/S)
			# lambda3=2*mu=0
			# costheta0=-h
			# A=D0/(S-1)exp(lambda1r0)
			# B=SD0/(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