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8
potentials/Si.tersoff
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@ -4,9 +4,13 @@
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless # other quantities are unitless
# This is the Si parameterization from a particular Tersoff paper:
# J. Tersoff, PRB, 37, 6991 (1988)
# See the SiCGe.tersoff file for different Si variants.
# format of a single entry (one or more lines): # format of a single entry (one or more lines):
# element 1, element 2, element 3, # element 1, element 2, element 3,
# lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A # m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
Si Si Si 1.3258 4.8381 2.0417 0.0000 22.956 Si Si Si 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7

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potentials/SiCGe.tersoff
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@ -4,20 +4,20 @@
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless # other quantities are unitless
# Aidan Thompson takes full blame for this file. # Aidan Thompson (athomps at sandia.gov) takes full blame for this
# It specifies various potentials published by J. Tersoff for silicon, # file. It specifies various potentials published by J. Tersoff for
# carbon and germanium. Since Tersoff published several different # silicon, carbon and germanium. Since Tersoff published several
# silicon potentials, I refer to them using atom types Si(B), # different silicon potentials, I refer to them using atom types
# Si(C) and Si(D). The last two are almost almost identical but refer # Si(B), Si(C) and Si(D). The last two are almost almost identical but
# to two different publications. These names should be used in the # refer to two different publications. These names should be used in
# LAMMPS command when the file is invoked. For example: # the LAMMPS command when the file is invoked. For example:
# # pair_coeff * * SiCGe.tersoff Si(B). The Si(D), C and Ge potentials
# pair_coeff * * SiCGe.tersoff Si(B) # can be used pure silicon, pure carbon, pure germanium, binary SiC,
# # and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will
# The Si(D), C and Ge potentials can be used pure silicon, pure carbon, pure germanium, # generate an error if this file is used with any combination
# binary SiC, and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will generate an error # involving C and Ge, since there are no entries for the GeC
# if this file is used with any combination involving C and Ge, since there are no entries for # interactions (Tersoff did not publish parameters for this
# the GeC interactions (Tersoff did not publish parameters for this cross-interaction.) # cross-interaction.)
# format of a single entry (one or more lines): # format of a single entry (one or more lines):
# element 1, element 2, element 3, # element 1, element 2, element 3,
@ -25,17 +25,20 @@
# The original Tersoff potential for Silicon, Si(B) # The original Tersoff potential for Silicon, Si(B)
# J. Tersoff, PRB, 37, 6991 (1988) # J. Tersoff, PRB, 37, 6991 (1988)
Si(B) Si(B) Si(B) 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956 Si(B) Si(B) Si(B) 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7
# The later Tersoff potential for Silicon, Si(C) # The later Tersoff potential for Silicon, Si(C)
# J. Tersoff, PRB, 38, 9902 (1988) # J. Tersoff, PRB, 38, 9902 (1988)
Si(C) Si(C) Si(C) 3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734 Si(C) Si(C) Si(C) 3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734
1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8
# The later Tersoff potential for Carbon, Silicon, and Germanium # The later Tersoff potential for Carbon, Silicon, and Germanium
# J. Tersoff, PRB, 39, 5566 (1989) (fixed typo in value of d for Carbon) # J. Tersoff, PRB, 39, 5566 (1989) (fixed typo in value of d for Carbon)
# The Si and C parameters are very close to those in SiC.tersoff # The Si and C parameters are very close to those in SiC.tersoff
C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 2.2119 346.7 1.95 0.15 3.4879 1393.6 C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 2.2119 346.7 1.95 0.15 3.4879 1393.6
Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8
Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0 Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0