Computer simulation of carbon diffusion and vacancy–carbon interaction in α-iron

摘要: Abstract Static and dynamic properties of the interstitial carbon atom vacancy–carbon complexes in α-iron are modelled by a molecular dynamics (MD) method using pair interatomic potential for iron–carbon interaction two different many-body potentials iron matrix. The diffusion parameters an solute obtained MD simulation first time. binding energy migration complex also obtained: is immobile has higher dissociation than energy. results compared with recent ab initio calculations experimental data from literature. Experimental on recovery stages electron-irradiated Fe–C analysed rate theory equations found to be consistent vacancy its atoms.