Effect of oxides on nucleation of ferrite: first principle modelling and experimental approach

Abstract

The first principle modelling and experimental approach were used to investigate the role of oxide on ferrite formation. Ti₂O₃ was found to be effective in inducing ferrite formation owing to its lower cation vacancy energy. Al₂O₃ was inert in promoting the formation of ferrite because it has high cation and anion vacancy energies due to its strongest s–p bonding. There was no alteration of the lattice when ZrO₂ doped with Mn because the radius of Mn²⁺ is almost the same as that of Zr⁴⁺. Therefore, a manganese depleted zone can be formed in the vicinity of ZrO₂. The vacancy energy and electron densities of states were calculated by first principles, and the results were in good agreement with the experiments.

Keywords:

• Steels
• Oxide
• Ferrite
• Nucleation
• First principle calculation

Acknowledgements

Authors gratefully acknowledge the support from the National Natural Science Foundation of China (grant no. 51401152) and Wuhan International Science and Technology Corporation Program (grant no. 2014030709020307).