Movement of atoms in material takes place by a process known as diffusion, which can take place in all the three phases of material. It (diffusion) plays very significant part in number of microstructure changes that occur during processing of metals, alloys, ceramics, semiconductor polymers etc. Diffusion, a mass movement phenomenon of atomic movement between two different points due to thermal and gradient effect. Due to limited experimental facilities, it is very difficult to understand the diffusion phenomenon, so here we use Atomistic computer simulation methods which are gaining momentum due to their realistic prediction powers and visualization capabilities. MD method is useful to narrate the behaviour and structure of the molecules at the microscopic level. We use Newton’s equation of motion to calculate the dynamics of the particle. Using MD (molecular dynamics simulations technique) a computer-based technique, Diffusion coefficient of alloys can be calculated. Molecular dynamics simulations of proposed work will be done using LAMMPS which is Large-scale Atomic/Molecular Massively Parallel Simulator. MD method is useful to narrate the behaviour and structure of the molecules at the microscopic level. Output data that is obtained with the help of molecular dynamic technique can be analyzed using of tools like OVITO and VMD.