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.

中文翻译：

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基于 Finnis-Sinclair 势的 Fe-N 二元系统经验原子间势

摘要 为了分析铁素体钢和奥氏体钢中 N 添加的强化机制，基于 Finnis-Sinclair (FS) 势开发了 Fe-N 二元体系的新经验势。确定 Fe-N 和 NN 相互作用的潜在参数，以重现四种氮化铁（ZnS 型 -FeN、e - F e 3 N、γ ' - Fe 4 N 和 α ' ' - Fe 16 N 2 ) 在本研究中获得。此外，我们研究了其他氮化物（NaCl 型 FeN、e - F e 2 N 和 ζ - Fe 2 N）的物理性质的再现性以及 N 在体心立方 (bcc) 和面心立方中的行为(fcc) 铁。结果与参考数据显示出良好的一致性。