Hello all
As beginner I have 2 problem:
1- I want to simulate Cr and need to introduce Cr potential. Is below command true:
pair_style eam/alloy
pair_coeff * * FeNiCr.eam.alloy Cr
or for simulation vanadium:
pair_style eam/fs
pair_coeff * * V_Fe.eam.fs V
Can we use pure element potential of alloy potential? Does it make problem?
2- I need to create Fe-10Cr atoms in my simulation box .
I don’t know how. Please guide me
Best
Amin
Hello all
As beginner I have 2 problem:
1- I want to simulate Cr and need to introduce Cr potential. Is below command true:
pair_style eam/alloy
pair_coeff * * FeNiCr.eam.alloy Cr
or for simulation vanadium:
pair_style eam/fs
pair_coeff * * V_Fe.eam.fs V
Can we use pure element potential of alloy potential?
Yes.
Does it make problem?
Hard to say. Empirical potentials should always be tested whether give reasonable results for systems of interest.
2- I need to create Fe-10Cr atoms in my simulation box .
I don’t know how. Please guide me
All LAMMPS commands are explained in the manual and there are examples and howto discussions. Try to figure out how to do what you need and come back, when you have a more specific question. It is also strongly recommended that you practice with a simpler system and reproduce some published results before starting simulations on something new.
Axel.