Si.tersoff.mod
e93f8f888975lammm-devel

Si.tersoff.mod
View Options

			# DATE: 2013-07-26 CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007)

			# Modified Tersoff potential (named MOD potential) 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 = 1/Angstroms; R,D = Angstroms
			# other quantities are unitless

			# MOD. This is the Si parameterization from the paper:
			# [1] T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007)

			# format of a single entry (one or more lines):
			# element 1, element 2, element 3,
			# beta, alpha, h, eta,
			# beta_ters, lambda2, B, R, D, lambda1, A, n
			# c1, c2, c3, c4, c5

			# Notes
			# 1) beta_ters must be equal to 1.0
			# 2) R = (R1+R2)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A)
			# 3) D = (R2-R1)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A)
			# 4) n = 1.0/(2delta), where delta determined at [1] (etadelta = 0.53298909)

			#mod
			Si Si Si 1.0 2.3890327 -.365 1.0
			1.0 1.345797 121.00047 3.0 0.3 3.2300135 3281.5905 .93810551
			0.20173476 730418.72 1000000.0 1.0 26.0