(7cd50406) · Commits · 郑智淋 / lammps

potentials/ch.airebo

+2 −1

Original line number	Diff line number	Diff line
		# AI-REBO Brenner potential
		# AI-REBO Brenner/Stuart potential
		# need to cite the appropriate papers here

		1.7 rcmin_CC
		1.3 rcmin_CH

0 → 100644

+18006 −0

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0 → 100644

+39 −0

Original line number	Diff line number	Diff line
		# 2-Body n, beta, lambda2, B, lambda1, and A
		# 3-Body lambda3, c, d, and costheta0
		# I think 'R' is dependent on the type of cluster
		# Rutuparna Narulkar @ Oklahoma State University

		# 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,
		# lambda3, c, d, costheta0, n,
		# beta, lambda2, B, R, D, lambda1, A, Chi

		C C C 0.0 38049 4.3484 -.57058 .72751
		0.00000015724 2.2119 346.7 1.80 0.3 3.4879 1393.6

		Si Si Si 0.0 100390 16.217 -.59825 .78734
		0.0000011 1.73222 471.18 2.7 0.3 2.4799 1830.8

		Si Si C 0.0 100390 16.217 -.59825 .78734
		0.0000011 1.73222 471.18 2.2 0.3 2.4799 1830.8

		Si C C 0.0 100390 16.217 -.59825 .787340
		0.0000011 1.97205 395.126 2.20 0.3 2.9839 1597.3111

		C Si Si 0.0 38049 4.3484 -.57058 .72751
		0.00000015724 1.97205 395.126 2.20 0.3 2.9839 1597.3111

		C Si C 0.0 38049 4.3484 -.57058 .72751
		0.00000015724 2.2119 346.7 1.80 0.3 3.4879 1393.6

		C C Si 0.0 38049 4.3484 -.57058 .72751
		0.00000015724 2.2119 346.7 2.2 0.3 3.4879 1393.6

		Si C Si 0.0 100390 16.217 -.59825 .78734
		0.0000011 1.73222 471.18 2.2 0.3 2.4799 1830.8