Calculating the Bulk Modulus of Iron and Steel Using Equilibrium Molecular Dynamics Simulation

Abstract

Bulk modulus as one of the important mechanical properties of pure Iron and Steel are calculated using molecular dynamics simulation method. The Iron slab consists of 500 Fe atoms and four different potential functions including two-body and three-body potentials are utilized to predict the bulk modulus for pure Iron. By placing carbon atoms between Fe atoms in a random configuration, we have also calculated the bulk modulus of Steel with 1% carbon concentration. We found that three-body potential functions can predict the bulk modulus of Iron and Steel in agreement with experimental data. All simulations were carried out using LAMMPS package.