diff --git a/potentials/GaN.tersoff b/potentials/GaN.tersoff index e87217cb9..966de632a 100644 --- a/potentials/GaN.tersoff +++ b/potentials/GaN.tersoff @@ -1,30 +1,30 @@ # 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 # The following GaN potential is from J. Nord, K. Albe, P. Erhart # and K. Nordlund, J. Phys.: Condens. Matter, 15, 5649(2003). # This file is from Xiaowang Zhou, xzhou @ sandia.gov Ga Ga Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0 1.44970 410.132 2.87 0.15 1.60916 535.199 N N N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0 2.38426 423.769 2.20 0.20 3.55779 1044.77 - Ga Ga N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 + Ga Ga N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000 Ga N N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44 N Ga Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44 - N Ga N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0 + N Ga N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 0.0 0.00000 0.00000 2.20 0.20 0.00000 0.00000 - N N Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 + N N Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000 - Ga N Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0 + Ga N Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0 0.00000 0.00000 2.87 0.15 0.00000 0.00000 diff --git a/potentials/SiC.tersoff b/potentials/SiC.tersoff index 02cb68abf..9a0693284 100644 --- a/potentials/SiC.tersoff +++ b/potentials/SiC.tersoff @@ -1,38 +1,38 @@ # 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) # 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 .78734 - 0.0000011 1.73222 471.18 2.36 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 .72751 - 0.00000015724 2.2119 346.7 1.95 0.15 3.4879 1393.6 +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 .72751 - 0.00000015724 2.2119 346.7 2.36 0.15 3.4879 1393.6 +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 .78734 - 0.0000011 1.73222 471.18 2.85 0.15 2.4799 1830.8 +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 diff --git a/potentials/SiC.tersoff.zbl b/potentials/SiC.tersoff.zbl index 89b30df76..122c79300 100644 --- a/potentials/SiC.tersoff.zbl +++ b/potentials/SiC.tersoff.zbl @@ -1,31 +1,31 @@ # 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, ZBLcut = Angstroms; Z_i, Z_j = electron charge units # other quantities are unitless # These parameters are from Devanathan JNM 1998, adapted to fit the form used in LAMMPS (tersoff PRB 37 1988 instead of 1989 form) # Z_i, Z_j are the charges of the i,j th nuclei from the coulomb potential # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function # These parameters have been taken from Devanathan et al JNM 253, 1998 and a private communication on the ZBL potential, thanks goes to Ram Devanathan for help # with the ZBL potential. # format of a single entry (one or more lines): # element 1, element 2, element 3, # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale -Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14 +Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14 -Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.36 .15 2.4799 1.8308e3 14 14 .95 14 +Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 14 14 .95 14 -Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.85 .15 2.9726 1.6817e3 14 6 .95 14 +Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.85 .15 0.0 0.0 14 6 .95 14 -C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14 +C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14 -C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 2.36 .15 3.4653 1.5448e3 6 6 .95 14 +C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 6 6 .95 14 -C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 1.95 .15 2.9726 1.6817e3 6 14 .95 14 +C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 1.95 .15 0.0 0.0 6 14 .95 14 -Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14 +Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14 -C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14 +C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14 diff --git a/potentials/SiCGe.tersoff b/potentials/SiCGe.tersoff index 6b2ae95a2..80450414d 100644 --- a/potentials/SiCGe.tersoff +++ b/potentials/SiCGe.tersoff @@ -1,61 +1,61 @@ # 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 # Aidan Thompson (athomps at sandia.gov) takes full blame for this # file. It specifies various potentials published by J. Tersoff for # silicon, carbon and germanium. Since Tersoff published several # different silicon potentials, I refer to them using atom types # Si(B), Si(C) and Si(D). The last two are almost almost identical but # refer to two different publications. These names should be used in # the LAMMPS command when the file is invoked. For example: # pair_coeff * * SiCGe.tersoff Si(B). The Si(D), C and Ge potentials # can be used pure silicon, pure carbon, pure germanium, binary SiC, # and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will # generate an error if this file is used with any combination # involving C and Ge, since there are no entries for the GeC # interactions (Tersoff did not publish parameters for this # cross-interaction.) # 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 # The original Tersoff potential for Silicon, Si(B) # J. Tersoff, PRB, 37, 6991 (1988) Si(B) Si(B) Si(B) 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 # The later Tersoff potential for Silicon, Si(C) # J. Tersoff, PRB, 38, 9902 (1988) Si(C) Si(C) Si(C) 3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734 1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 # The later Tersoff potential for Carbon, Silicon, and Germanium # J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248) # The Si and C parameters are very close to those in SiC.tersoff C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 2.2119 346.74 1.95 0.15 3.4879 1393.6 Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0 C Si(D) Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111 -C Si(D) C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 0.0 0.0 1.95 0.15 0.0 0.0 -C C Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 0.0 0.0 2.3573 0.1527 0.0 0.0 +C Si(D) C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 1.95 0.15 0.0 0.0 +C C Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0 Si(D) C C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111 -Si(D) Si(D) C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.3573 0.1527 0.0 0.0 -Si(D) C Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.85 0.15 0.0 0.0 +Si(D) Si(D) C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0 +Si(D) C Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0 Si(D) Ge Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347 -Si(D) Si(D) Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.8996 0.1500 0.0 0.0 -Si(D) Ge Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 0.0 0.0 2.85 0.15 0.0 0.0 +Si(D) Si(D) Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0 +Si(D) Ge Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0 Ge Si(D) Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347 -Ge Si(D) Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 0.0 0.0 2.95 0.15 0.0 0.0 -Ge Ge Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 0.0 0.0 2.8996 0.1500 0.0 0.0 +Ge Si(D) Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.95 0.15 0.0 0.0 +Ge Ge Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0