ABSTRACT
The field of crystalline structure research is considered as an important field in material
technology for making a good decision on mechanical engineering design. This paper
presents a code for simulating a crystal structure of crystalline materials. This code
enables to avoid implications due to difficulty of analytical methods. The 3D of a
crystalline structure for a body-centered cube (BCC) Fe-metal lattice is simulated. The
physical inputs into the model are number of atoms, atomic volume, and vacancyformation
energy. This code simulates the deviation of atoms orientation as well as the
estimation of relative embedded energy at different temperature values. The new atom
poistions have been traced, also, the transition phase of Fe crystalline structure is
pointed out.