First-Principles Calculation of the Evaporation Field and Roll-up Effect of M (M = Fe, Cu, Si , and Mn) on the Fe (001) and Fe Step Structure

First-principles calculations were performed on the evaporation field of Fe, Cu, Mn, and Si in Fe (001) and on the evaporation field and roll-up effect of Fe, Cu, and Mn in the Fe (001) step structure. The larger the evaporation barrier energy tendency, at an electric field of 0 V/nm (absorption energy), the larger was the evaporation field. Electric field evaporation calculation results indicate that the order in which the electric field is easily evaporated is Mn > Cu > Fe > Si. The tendency that Mn and Cu evaporate more easily than does Fe and that the evaporation of Si is less probable is consistent with the experiment of a dilute element in steel. In the Fe (001) step structure, when the electric field is low, the roll-up effect where the evaporated atoms move on the step is large, and when the electric field is large, the roll-up effect is small. The roll-up effect of Cu was almost the same as that of Fe, and the roll-up effect of Mn was small because the chemical bond between Mn and Fe was weak.

Automated summary

First-principles calculations were conducted to investigate the evaporation field of Fe, Cu, Mn, and Si in Fe (001) and the roll-up effect of Fe, Cu, and Mn in the Fe (001) step structure. The results showed that Mn and Cu are easier to evaporate compared to Fe, while the evaporation of Si is less probable. The roll-up effect on the step structure is more significant when the electric field is low, and less pronounced when the electric field is large.