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BeO.tersoff
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# DATE: 2021-01-26 UNITS: metal CONTRIBUTOR: Zhufeng Hou, [email protected] CITATION: J Byggm\"{a}star, et al., J. Phys.: Condens. Matter 30 (2018) 135001.
# 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 BeO potential is from
# Ref.1: J. Byggm\"{a}star, E. A. Hodille, Y. Ferro, and K. Nordlund, J. Phys.: Condens. Matter 30 (2018)135001.
# DOI: 10.1088/1361-648X/aaafb3
# 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 = 15.0, 12.0, 15.0 for Be-Be, O-O, Be-O, respectively.
# r_f = 0.8, 0.5, 0.8 for Be-Be, O-O, Be-O, respectively.
# Note: herein 'n' for 'Be Be O', 'O Be O', 'O O Be', 'Be O Be' is set to 1.0
# This file is converted by Zhufeng Hou, [email protected]
#e1 e2 e3 m gamma lambda3 c d h n beta lambda2 B Rcut D lambda1 A
Be Be Be 1.0 8.195870e-07 0.000 89.389400 0.274430 -0.760693 1.0 1.0 1.337359 35.460 2.535 0.150 2.527369 222.6758
O O O 1.0 8.259500e-01 0.000 0.035608 0.046496 -0.450560 1.0 1.0 2.773286 527.651 2.100 0.200 3.844884 1388.0816
Be Be O 1.0 3.940568e-01 0.000 1.400000 0.821000 -0.488000 1.0 0.0 0.000000 0.000 2.500 0.200 0.000000 0.0000
Be O O 1.0 3.940568e-01 0.000 1.400000 0.821000 -0.488000 1.0 1.0 1.706513 161.176 2.500 0.200 3.200394 706.3064
O Be Be 1.0 3.940568e-01 0.000 1.400000 0.821000 -0.488000 1.0 1.0 1.706513 161.176 2.500 0.200 3.200394 706.3064
O Be O 1.0 8.259500e-01 0.000 0.035608 0.046496 -0.450560 1.0 0.0 0.000000 0.000 2.100 0.200 0.000000 0.0000
O O Be 1.0 3.940568e-01 0.000 1.400000 0.821000 -0.488000 1.0 0.0 0.000000 0.000 2.500 0.200 0.000000 0.0000
Be O Be 1.0 8.195870e-07 0.000 89.389400 0.274430 -0.760693 1.0 0.0 0.000000 0.000 2.535 0.150 0.000000 0.0000