Empirical interatomic potential for Fe-N binary system based on Finnis–Sinclair potential

Katsutoshi Hyodo, Shinji Munetoh, Toshihiro Tsuchiyama, Setsuo Takaki

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1 Citation (Scopus)

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, 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.

Original languageEnglish
Article number109500
JournalComputational Materials Science
Volume174
DOIs
Publication statusPublished - Mar 2020

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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