Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/potentials/SiO.tersoff
e552ffbb5a5dlammm-master-deprecated

Last Change
Raw File

SiO.tersoff
View Options

# DATE: 2010-08-16 CONTRIBUTOR: Teodoro Laino, teodoro.laino@gmail.com CITATION: S. Mumetoh et al, Comp Mat Sci, 39, 334-339 (2007)
# 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
# This is the SiO parameterization from a particular Tersoff paper:
# S. Mumetoh et al., Comp. Mat. Sci., 39 (2007) 334-339
# converted to LAMMPS format on 08.2010
# Teodoro Laino, teodoro.laino@gmail.com
# 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
Si Si Si 3.0 1.0 0.0 100390 16.217 -.59825
0.78734 0.0000011 1.73222 471.18 2.65 0.15 2.4799 1830.8
Si Si O 3.0 1.0 0.0 100390 16.217 -.59825
0.00000 0.0000000 0.0000 000.00 2.215 0.155 0.0000 0000.0
Si O Si 3.0 1.0 0.0 100390 16.217 -.59825
0.00000 0.0000000 0.0000 000.00 2.65 0.15 0.0000 0000.0
Si O O 3.0 1.0 0.0 100390 16.217 -.59825
0.78734 0.0000011 2.04456 378.690 2.215 0.155 3.32549 1856.495
O Si Si 3.0 1.0 0.0 64692.1 4.11127 -.845922
1.04968 0.00000011632 2.04456 378.690 2.215 0.155 3.32549 1856.495
O Si O 3.0 1.0 0.0 64692.1 4.11127 -.845922
0.00000 0.0000000 0.0000 000.00 1.85 0.15 0.0000 0000.0
O O Si 3.0 1.0 0.0 64692.1 4.11127 -.845922
0.00000 0.0000000 0.0000 000.00 2.215 0.155 0.0000 0000.0
O O O 3.0 1.0 0.0 64692.1 4.11127 -.845922
1.04968 0.00000011632 2.35692 218.787 1.85 0.15 4.17108 1882.55
c4science · Help