Hi there,

you helped me a lot so I have another question. I try to conduct Molecular Dynamics simulations of Helium in iron alloy using LAMMPS program.

In the documentation are exemplary coefficients which are very simmilar to those in Beck artickle. Unfortunately I do not know how to verify which coefficients are correct for LAMMPS so can anyone help me with this?

Here are coefficients from LAMMPS documentation:

A = 399.671876712 (energy units)

B = 0.0000867636112694 (energy-distance^6 units)

a = 0.675 (distance units)

alpha = 4.390 (1/distance units)

beta = 0.0003746 (1/distance^6 units)

Here are coefficients I found in Beck abstract (unfortunately I do not have access to full article):

A = 398.7 eV

B = 0.869

a = 0.675 Angstrem

alpha = 4.390 1/Angstrem

beta = 0.0003746 1/Angstrem^6

Thank you in advance