1# Fe and C mixture, parameterized for Tersoff potential 2# this file is from a.gubbels-elzas(at)tudelft.nl 3# values are from Henriksson et al. - J.Phys: Condens. Matter, 25, 445401 (2013) 4 5# m=n=beta=1 6# R,D,gamma,c,d ->same 7# lambda1=beta*sqrt(2*S) 8# lambda2=beta*sqrt(2/S) 9# lambda3=2*mu=0 10# costheta0=-h 11# A=D0/(S-1)*exp(lambda1*r0) 12# B=S*D0/(S-1)*exp(lambda2*r0) 13# Z_i,Z_j=charge of i,jth nuclei from Coulomb potential 14# ZBLcut=ZBL cutoff parameter= r_f 15# ZBLexpscale=scaling parameter in exponential of smoothing function=b_f 16 17# Tersoff parameters for various elements and mixtures 18# multiple entries can be added to this file, LAMMPS reads the ones it needs 19# these entries are in LAMMPS "metal" units: 20# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms; Z_i,Z_j=electron charge; ZBLcut = Angstroms; 21# ZBLexpscale = 1/Angstroms 22# other quantities are unitless 23 24# format of a single entry (one or more lines): 25# element 1, element 2, element 3, 26# m, gamma, lambda3, c, d, costheta0, n, 27# beta, lambda2, B, R, D, lambda1, A, 28# Z_i, Z_j, ZBLcut, ZBLexpscale 29 30C C C 1 2.0813E-004 0 330.0 3.5 -1.0 1 31 1 2.6887744786 1397.0729624477 1.85 0.15 3.2803048639 2605.8415729607 32 6 6 0.6 8 33Fe Fe Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 1 34 1 1.3763540363 67.8647722799 3.15 0.2 2.8481044096 953.9485925552 35 26 26 0.95 2.9 36Fe Fe C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 37 0 0 0 2.6 0.2 0 0 38 26 26 0.95 2.9 39Fe C C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 40 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423 41 26 6 1.0 10.0 42C Fe Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 43 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423 44 6 26 1.0 10.0 45C Fe C 1 2.0813E-004 0 330.0 3.5 -1.0 0 46 0 0 0 1.85 0.15 0 0 47 6 26 1.0 10.0 48C C Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 49 0 0 0 2.6 0.2 0 0 50 6 6 0.6 8 51Fe C Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 0 52 0 0 0 3.15 0.2 0 0 53 26 6 1.0 10.0 54