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Abstract 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… Click to show full abstract
Abstract 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, e - F e 3 N , γ ′ - F e 4 N and α ′ ′ - F e 16 N 2 ) obtained in this study. Furthermore, we investigated the reproducibility of physical properties of the other nitrides (NaCl type-FeN, e - F e 2 N and ζ - F e 2 N ) and the N behavior in body-centered cubic (bcc) and face-centered cubic (fcc) iron. The results showed good agreement with reference data.
Journal Title: Computational Materials Science
Year Published: 2020
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