A new empirical potential for the Fe-N binary system based on the Finnis–Sinclair (FS) potential was developed in order to analyze the strengthening mechanism of N addition in ferritic and austenitic steels. The potential parameters for the Fe-N and N-N interactions were determined to reproduce the physical properties of the first principles calculation data of four iron nitrides (ZnS type-FeN, ε- Fe3N, γ′- Fe4N and α′′- Fe16N2) obtained in this study. Furthermore, we investigated the reproducibility of physical properties of the other nitrides (NaCl type-FeN, ε- Fe2N and ζ- Fe2N) and the N behavior in body-centered cubic (bcc) and face-centered cubic (fcc) iron. The results showed good agreement with reference data.
All Science Journal Classification (ASJC) codes
- コンピュータ サイエンス（全般）
- 化学 (全般)