# Fe and C mixture, parameterized for Tersoff potential # this file is from a.gubbels-elzas(at)tudelft.nl # values are from Henriksson et al. - J.Phys: Condens. Matter, 25, 445401 (2013) # 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) # Z_i,Z_j=charge of i,jth nuclei from Coulomb potential # ZBLcut=ZBL cutoff parameter= r_f # ZBLexpscale=scaling parameter in exponential of smoothing function=b_f # 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; Z_i,Z_j=electron charge; ZBLcut = Angstroms; # ZBLexpscale = 1/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, # Z_i, Z_j, ZBLcut, ZBLexpscale C C C 1 2.0813E-004 0 330.0 3.5 -1.0 1 1 2.6887744786 1397.0729624477 1.85 0.15 3.2803048639 2605.8415729607 6 6 0.6 8 Fe Fe Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 1 1 1.3763540363 67.8647722799 3.15 0.2 2.8481044096 953.9485925552 26 26 0.95 2.9 Fe Fe C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 0 0 0 2.6 0.2 0 0 26 26 0.95 2.9 Fe C C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423 26 6 1.0 10.0 C Fe Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423 6 26 1.0 10.0 C Fe C 1 2.0813E-004 0 330.0 3.5 -1.0 0 0 0 0 1.85 0.15 0 0 6 26 1.0 10.0 C C Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 0 0 0 2.6 0.2 0 0 6 6 0.6 8 Fe C Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 0 0 0 0 3.15 0.2 0 0 26 6 1.0 10.0