Difference of Hydrogen Diffusion Regularity Between Interstice-Doped and Substitution-Doped Formed by Steel Carburizing

Carburizing treatment can improve the carbon content of the workpiece material, and obtain higher contact fatigue strength, bending fatigue strength, as well as higher surface hardness. After carburizing, the existence of carbon atoms can hinder the adsorption and diffusion of hydrogen, thus reducing the hydrogen embrittlement. First-principles plane wave calculations based on spin-polarized density-functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption and permeation of hydrogen on iron in the bulk with carbon interstice solid solution and carbon substitution solid solution. Considering that hydrogen diffusion is faster in martensitic tissue, bcc-Fe structure is selected for the model. The results show that the hydrogen diffusion rate Di in the interstice solid solution is higher than Ds in the substitution solid solution. The formation of substitution solid solution is promoted by more vacancies in the lattice. When the vacancy is occupied by carbon atoms, the hydrogen diffusion rate is reduced. This phenomenon is more obvious for Fe48C16 structure with higher carbon ratio. Besides, charge density diagram and state density analysis are also consistent with this conclusion. Therefore, during carburizing, Increasing the content of carbon and carbon substituted solid solution can reduce the penetration of hydrogen in the material.