W.tersoff

# DATE: 2021-01-26 UNITS: metal CONTRIBUTOR: Zhufeng Hou, hou.zhufeng@gmail.com CITATION: T. Ahlgren, et al., J. Appl. Phys. 107, 033516(2010).
# 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 W potential is from 
# Ref.1: T. Ahlgren, K. Heinola, N. Juslin, and A. Kuronen, J. Appl. Phys. 107, 033516(2010). 
#    DOI: 10.1063/1.3298466
# The universal repulsive Ziegler-Biersack-Littmark (ZBL) potential was used jointly with ABOP:
# V'_ij = F(r_ij)*V_ij + [1-F(r_ij)]*V_ZBL
# F(r_ij) is Fermi function, i.e., 1/[1+exp(-b_f*(r_ij -r_f))]
# b_f = 12.0 for W-W.
# r_f = 1.3 for W-W.
#e1  e2  e3  m      gamma      lambda3     c            d          h      n  beta   lambda2    B        Rcut      D        lambda1      A
W   W   W   1.0  1.293884e-03    0.000   1.327324   0.135096   0.352000 1.0 1.0   1.304692  148.328    4.400    0.840189   2.890383  3313.9454