diff --git a/potentials/Si.tersoff.mod b/potentials/Si.tersoff.mod new file mode 100644 index 000000000..fcc65fb1c --- /dev/null +++ b/potentials/Si.tersoff.mod @@ -0,0 +1,25 @@ +# Modified Tersoff potential (named MOD potential) 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 = 1/Angstroms; R,D = Angstroms +# other quantities are unitless + +# MOD. This is the Si parameterization from the paper: +# [1] T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007) + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# beta, alpha, h, eta, +# beta_ters, lambda2, B, R, D, lambda1, A, n +# c1, c2, c3, c4, c5 + +# Notes +# 1) beta_ters must be equal to 1.0 +# 2) R = (R1+R2)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A) +# 3) D = (R2-R1)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A) +# 4) n = 1.0/(2*delta), where delta determined at [1] (eta*delta = 0.53298909) + +#mod +Si Si Si 1.0 2.3890327 -.365 1.0 + 1.0 1.345797 121.00047 3.0 0.3 3.2300135 3281.5905 .93810551 + 0.20173476 730418.72 1000000.0 1.0 26.0