[lammps-users] Reinforcement problem

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1

Dear lammps users,
I want to reinforce the BN nanotube in the Cu60Ag30Au10 matrix. But I am facing a problem. I follow the Lorentz-Bertholet mixing rule for finding interatomic separation (sigma) and depth of the potential well (epsilon). What will be the modification in this hybrid interatomic interaction?

ERROR: Incorrect args for pair coefficients (src/MANYBODY/pair_eam_alloy.cpp:51)
Last command: pair_coeff * * eam/alloy CuAgAu_Zhou04.eam.alloy Cu Ag Au NULL NULL

pair_style hybrid eam/alloy tersoff lj/cut 9 lj/cut 9 lj/cut 9
pair_coeff * * eam/alloy CuAgAu_Zhou04.eam.alloy Cu Ag Au NULL NULL
pair_coeff * * tersoff BNC.tersoff NULL NULL NULL B N
pair_coeff 1 4 lj/cut 1 0.06368 3.1901
pair_coeff 2 4 lj/cut 2 0.05185 3.3635
pair_coeff 3 4 lj/cut 3 0.00362 3.5085
pair_coeff 1 5 lj/cut 4 0.06422 2.9971
pair_coeff 2 5 lj/cut 5 0.05229 3.1705
pair_coeff 3 5 lj/cut 6 0.00365 3.3155

2

Dear lammps users,
I want to reinforce the BN nanotube in the Cu60Ag30Au10 matrix. But I am facing a problem. I follow the Lorentz-Bertholet mixing rule for finding interatomic separation (sigma) and depth of the potential well (epsilon). What will be the modification in this hybrid interatomic interaction?

there is not enough information provided to give any specific recommendation. but two items stand out.

  1. the error you see has nothing to do with mixing, but with having a different number of atom types that number of arguments to the pair_coeff command.
  2. there is no need to specific lj/cut multiple times in the pair_style line

if you are using a single lj/cut sub-style, LAMMPS can do the mixing for you based on the selected mixing rule, which can be changed with a pair_modify command.

axel.