SiC.tersoff
d1bbe9546c02lammm-devel

SiC.tersoff
View Options

			# DATE: 2011-04-26 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Tersoff, Phys Rev B, 39, 5566-5568 (1989)

			# Si and C mixture, parameterized for Tersoff potential
			# this file is from Rutuparna.Narulkar @ okstate.edu
			# values are from Phys Rev B, 39, 5566-5568 (1989)
			# and errata (PRB 41, 3248)

			# 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 3.0 1.0 0.0 38049 4.3484 -.57058 .72751
			0.00000015724 2.2119 346.7 1.95 0.15 3.4879 1393.6

			Si Si Si 3.0 1.0 0.0 100390 16.217 -.59825 .78734
			0.0000011 1.73222 471.18 2.85 0.15 2.4799 1830.8

			Si Si C 3.0 1.0 0.0 100390 16.217 -.59825 0.0
			0.0 0.0 0.0 2.36 0.15 0.0 0.0

			Si C C 3.0 1.0 0.0 100390 16.217 -.59825 .787340
			0.0000011 1.97205 395.126 2.36 0.15 2.9839 1597.3111

			C Si Si 3.0 1.0 0.0 38049 4.3484 -.57058 .72751
			0.00000015724 1.97205 395.126 2.36 0.15 2.9839 1597.3111

			C Si C 3.0 1.0 0.0 38049 4.3484 -.57058 0.0
			0.0 0.0 0.0 1.95 0.15 0.0 0.0

			C C Si 3.0 1.0 0.0 38049 4.3484 -.57058 0.0
			0.0 0.0 0.0 2.36 0.15 0.0 0.0

			Si C Si 3.0 1.0 0.0 100390 16.217 -.59825 0.0
			0.0 0.0 0.0 2.85 0.15 0.0 0.0