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potentials/BNC.tersoff
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@ -1,4 +1,4 @@
# DATE: 2013-03-21 UNITS: metal CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012)
# DATE: 2013-03-21 UNITS: metal CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012)
# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
@ -7,11 +7,11 @@
# other quantities are unitless
# Cem Sevik (csevik at anadolu.edu.tr) takes full blame for this
# file. It specifies B-N, B-C, and N-C interaction parameters
# generated and published by the reseacrh group of Prof. Tahir Cagin.
# file. It specifies B-N, B-C, and N-C interaction parameters
# generated and published by the research group of Prof. Tahir Cagin.
# 1. Physical Review B 84, 085409 2011
# Characterization of thermal transport in low-dimensional boron nitride nanostructures,
# Characterization of thermal transport in low-dimensional boron nitride nanostructures,
#
# 2. Physical Review B 86, 075403 2012
@ -22,14 +22,14 @@
# Thermal conductivity of BN-C nanostructures
#
# The file also specifies C-C, interaction parameters
# The file also specifies C-C, interaction parameters
# generated and published by the research group of Dr. D. A. Broido
# Physical Review B 81, 205441 2010
# Optimized Tersoff and Brenner empirical potential parameters for
# Optimized Tersoff and Brenner empirical potential parameters for
# lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
# Users in referring the full parameters can cite the full parameter paper (3) as:
# A. Kinaci, J. B. Haskins, C. Sevik, T. Cagin, Physical Review B 86, 115410 (2012)
# A. Kinaci, J. B. Haskins, C. Sevik, T. Cagin, Physical Review B 86, 115410 (2012)
# Thermal conductivity of BN-C nanostructures
#
@ -38,11 +38,11 @@
# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
N B B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N B N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N B N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N B C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N N B 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866