# Si and O mixture, parameterized for Tersoff potential # this file is from zong2@illinois.edu # values are from Munetoh et al, Comp. Mat. Sci. 39, 334-339 (2007). # 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 O(M) O(M) O(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968 1.1632e-7 2.35692 218.787 1.85 0.15 4.17108 1882.55 Si(M) Si(M) Si(M) 3.0 1.0 0.0 100390 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.65 0.15 2.4799 1830.8 Si(M) Si(M) O(M) 3.0 1.0 0.0 100390 16.217 -.59825 .78734 1.1000e-6 1.73222 471.18 2.21 0.15 2.4799 1830.8 Si(M) O(M) O(M) 3.0 1.0 0.0 100390 16.217 -.59825 .787340 1.1000e-6 2.04456 378.690 2.21 0.15 3.3305 1856.4947 O(M) Si(M) Si(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968 1.1632e-7 2.04456 378.690 2.21 0.15 3.3305 1856.4947 O(M) Si(M) O(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968 1.1632e-7 2.35692 218.787 1.9 0.15 4.17108 1882.55 O(M) O(M) Si(M) 3.0 1.0 0.0 64692.1 4.11127 -0.845922 1.04968 1.1632e-7 2.35692 218.787 2.21 0.15 4.17108 1882.55 Si(M) O(M) Si(M) 3.0 1.0 0.0 100390 16.217 -.59825 .78734 1.1000e-6 1.73222 471.18 2.65 0.15 2.4799 1830.8