From e006e2c426843fc2dddfb2999b9fa37f017c4ef7 Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 5 May 2009 17:18:23 +0000 Subject: [PATCH] Added Erhart/Albe SiC tersoff potential from Felix Ulomek git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2804 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/SiC_Erhart-Albe.tersoff | 47 ++++++++++++++++++++++++++++++ 1 file changed, 47 insertions(+) create mode 100644 potentials/SiC_Erhart-Albe.tersoff diff --git a/potentials/SiC_Erhart-Albe.tersoff b/potentials/SiC_Erhart-Albe.tersoff new file mode 100644 index 0000000000..6f6aa902d7 --- /dev/null +++ b/potentials/SiC_Erhart-Albe.tersoff @@ -0,0 +1,47 @@ +# Si and C mixture, parameterized for Tersoff potential +# this file is from ulomek(at)imm.rwth-aachen.de +# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005) + +# m=n=beta=1 +# R,D,gamma,c,d ->same +# lambda1=beta*sqrt(2*S) +# lambda2=beta*sqrt(2/S) +# lambda3=2*mu=0 +# costheta0=-h +# A=D0/(S-1)*exp(lambda1*r0) +# B=S*D0/(S-1)*exp(lambda2*r0) + +# 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 + +# 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 + +C C C 1 0.11233 0 181.91 6.28433 -0.5556 1 + 1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449 + +Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1 + 1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128 + +Si Si C 1 0.011877 0 273987 180.314 -0.68 0 + 0 0 0 2.4 0.2 0 0 + +Si C C 1 0.011877 0 273987 180.314 -0.68 1 + 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 + +C Si Si 1 0.011877 0 273987 180.314 -0.68 1 + 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 + +C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0 + 0 0 0 2 0.15 0 0 + +C C Si 1 0.011877 0 273987 180.314 -0.68 0 + 0 0 0 2.4 0.2 0 0 + +Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0 + 0 0 0 2.82 0.14 0 0