diff --git a/potentials/SiO.tersoff b/potentials/SiO.tersoff new file mode 100644 index 0000000000..f9aca0bac4 --- /dev/null +++ b/potentials/SiO.tersoff @@ -0,0 +1,40 @@ +# 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 +