diff --git a/potentials/SiC.tersoff b/potentials/SiC.tersoff index 9a0693284..e42942b75 100644 --- a/potentials/SiC.tersoff +++ b/potentials/SiC.tersoff @@ -1,38 +1,39 @@ # Si and C mixture, parameterized for Tersoff potential # this file is from Rutuparna.Narulkar @ okstate.edu # values are from Phys Rev B, 39, 5566-5568 (1989) +# and errata (PRB 41, 3248) # 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 3.0 1.0 0.0 38049 4.3484 -.57058 .72751 0.00000015724 2.2119 346.7 1.95 0.15 3.4879 1393.6 Si Si Si 3.0 1.0 0.0 100390 16.217 -.59825 .78734 0.0000011 1.73222 471.18 2.85 0.15 2.4799 1830.8 Si Si C 3.0 1.0 0.0 100390 16.217 -.59825 0.0 0.0 0.0 0.0 2.36 0.15 0.0 0.0 Si C C 3.0 1.0 0.0 100390 16.217 -.59825 .787340 0.0000011 1.97205 395.126 2.36 0.15 2.9839 1597.3111 C Si Si 3.0 1.0 0.0 38049 4.3484 -.57058 .72751 0.00000015724 1.97205 395.126 2.36 0.15 2.9839 1597.3111 C Si C 3.0 1.0 0.0 38049 4.3484 -.57058 0.0 0.0 0.0 0.0 1.95 0.15 0.0 0.0 C C Si 3.0 1.0 0.0 38049 4.3484 -.57058 0.0 0.0 0.0 0.0 2.36 0.15 0.0 0.0 Si C Si 3.0 1.0 0.0 100390 16.217 -.59825 0.0 0.0 0.0 0.0 2.85 0.15 0.0 0.0