Molecular dynamics and molecular static simulation has been performed to investigaternthe structural transition of martensite and the diffusion properties of single carbon atomrnin the bulk of ferrite. For both types of simulations embedded atom potential was appliedrnto describe atomic interaction. This potential considers short-range interaction ofrniron and non-interacting defects which can be valid only for small concentration. Afterrncarrying out molecular static simulation we found that octahedral sites are the preferentialrnposition of carbon that have lowest formation energy -6.277 eV with minimumrnenergy configuration than tetrahedral sites which have -5.349 eV formation energy. Thernmigration energy of carbon calculated using this method when carbon moves from onernpreferential position to the next preferential position is 0.89 eV. This result is in goodrnagreement with Ab initio calculation of migration energy 0.90 eV and experimental resultsrn0.83 eV. From direct molecular dynamics simulation result of equilibrium lattice constantrnat room temperature we found that ferrite that contains carbon less than 0.081 wt %rnhave cubical structure (that have equal values of lattice constant in the three directionrn(100), (010) and (001)). When the amount of carbon contained reaches 0.081 wt % thernequilibrium lattice constant of martensite started splitting in to two values a and c. Thisrnsplitting shows ferrite-martensite structural transition. Thus this content in our case isrnthe minimum concentration (critical point) at which structural transition of martensiternfrom body centered cubic to body centered tetragonal occur at room temperature. Therndiffusion coefficient calculated using molecular dynamic method is 9.736 Ã— 10âˆ’8m2/s.