Modeling aluminum using molecular dynamics simulation

Abstract

The study of a material is done by the study of its mechanical, chemical, physical and thermal properties. The bulk modulus as one of the important mechanical properties of metals; the radial distribution function; describes how the density varies as a function of the distance to a particle of reference; are calculated using molecular dynamics simulation method. The box of simulation contains 4000 atoms of pure aluminum and two different potentials functions are utilized to predict the bulk modulus for pure aluminum. We have also calculated the radial distribution function, and the rupture pressure Therefore, all simulations were performed with the use of the code of molecular dynamics LAMMPS. We found that the potential functions to two body can predict the bulk modulus of aluminum in agreement with the experimental data.