Dear LAMMPS users,
I have a system that has a rectangular-shaped Nickel slab with the close-packed (111) facet is used to represent the Ni substrate, where elemental B and N are deposited initially for hBN nucleation and growth. There is a vacuum of 90 Å above and below the slab. My MD simulations are based on the reactive force-field (ReaxFF).
After some time hBN started to form on Ni. Now I want to count the no of Hexagonal Boron Nitride formed at different timesteps. I apply the “fix reax/c/species” command to write out the chemical species information and position. Some of the species no and position information are…
species no:
Timestep No_Moles No_Specs Ni711B195N176 N2 BN2 B3N4
2160700 12 4 1 8 2 1
Timestep No_Moles No_Specs Ni711B195N176 N2 BN2 B3N4
2160800 12 4 1 8 2 1
Timestep No_Moles No_Specs Ni711B195N176 N2 BN2 B3N4
2160900 12 4 1 8 2 1
Timestep No_Moles No_Specs Ni711B195N176 N2 BN2 B3N4
2161000 12 4 1 8 2 1
position information:
Timestep 2160000 NMole 12 NSpec 4 xlo 0.000000 xhi 29.902100 ylo 0.000000 yhi 25.895978 zlo -90.000000 zhi 98.138300
ID Atom_Count Type Ave_q CoM_x CoM_y CoM_z
1 1082 Ni711B195N176 0.00138046 0.98646879 0.03824521 0.51390987
2 2 N2 -0.07266975 0.44197726 0.64339168 0.81661106
3 3 BN2 -0.03554126 0.09058079 0.52365953 0.77143264
4 2 N2 -0.07253215 0.37591636 0.14331396 0.16636233
5 2 N2 -0.07227347 0.71566886 0.96067929 0.06603779
6 2 N2 -0.07251231 0.85086040 0.47660773 0.14296617
7 2 N2 -0.07252321 0.74308687 0.58817416 0.75162154
8 2 N2 -0.07250826 0.23374582 0.60694378 0.86754275
9 7 B3N4 -0.01726345 0.50114156 0.99889054 0.82769784
10 2 N2 -0.07252778 0.67474114 0.22499860 0.65720111
11 2 N2 -0.07246968 0.34383525 0.75025528 0.09368131
12 3 BN2 -0.03538444 0.70466055 0.89759370 0.22696317
From these informations by “fix reax/c/species” command how can I count the no of Hexagonal Boron Nitride formed??
Thanks