SiC_1994.tersoff
3d659aba57f1lammps-icms

SiC_1994.tersoff
View Options

			# DATE: 2011-05-03 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 49, 16349 (1994)

			# Si and C mixture, parameterized for Tersoff potential
			# this file is from Saurav Goel - sg258@hw.ac.uk
			# J. Tersoff, Phys. Rev. B, 49, 16349 (1994).

			# 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

			# Tersoff's nomenclature - - - c d h n beta mu B R = (R+S)/2 D = (S-R)/2 Lambda A

			C C C 3 1 0 19981 7.034 -0.33953 0.99054 4.1612E-06 2.3064 389.63 1.95 0.15 3.4653 1544.8
			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


			C Si Si 3 1 0 19981 7.034 -0.33953 0.99054 4.1612E-06 2.0193 432.1540 2.357260 0.15271 2.9726 1681.731
			C Si C 3 1 0 19981 7.034 -0.33953 0.99054 0 0 0 1.95 0.15 0 0
			C C Si 3 1 0 19981 7.034 -0.33953 0.99054 0 0 0 2.35726042 0.15271 0 0

			Si C C 3 1 0 100390 16.217 -0.59825 0.78734 1.1E-06 2.0193 432.154 2.357260 0.152719 2.9726 1681.73125
			Si Si C 3 1 0 100390 16.217 -0.59825 0.78734 0 0 0 2.35726 0.152719 0 0
			Si C Si 3 1 0 100390 16.217 -0.59825 0.78734 0 0 0 2.85 0.15 0 0