Self-healing is the ability of a material to repair damages automatically. Approaches to self-healing are separated into two major categories, those are: 1) autonomous healing methods that depend on intrinsic mechanisms, and 2) assisted healing methods that need an external intervention. Recently, computational methods have gained a wide application to study self-healing in metals using molecular dynamics (MD) and finite element (FE) methods. These methods can be used to demonstrate and optimize different metallic alloys potential to self-heal, and to further tailor these metallic structures toward improving their mechanical and fracture properties through self-healing. Computational studies of self-healing phenomenon in metals have been small in number and scope till recently. Therefore, the current paper starts with a general introduction of different mechanisms of intrinsic self-healing in metallic structures. The paper highlights previous studies using different experimental and computational approaches to explore self-healing in metallic systems, while focusing on Iron/Steel alloys. Furthermore, the paper present authors work to study self-healing and its impact on mechanical properties of Iron. Simulations are carried on bi-crystalline iron sample to investigate the effect of alloying elements diffusion on the fracture / healing properties of iron alloys and their impact on its mechanical properties. Then the effect of the alloying elements diffusion on healing is studied upon stress application after annealing. Different samples been compared to healthy samples and cracked samples without self-healing to demonstrate the effectiveness of self-healing in Iron alloys.