Empirical interatomic potential for Fe-N binary system based on Finnis-Sinclair potential
Empirical interatomic potential for Fe-N binary system based on Finnis-Sinclair potential
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DOI：
10.1016/j.commatsci.2019.109500
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发表时间：
2020-03-01
影响因子：
3.3
通讯作者：
Takaki, Setsuo
中科院分区：
文献类型：
--
作者：
Hyodo, Katsutoshi;Munetoh, Shinji;Takaki, Setsuo
为了分析铁素体和奥氏体钢中N的强化机理，提出了一种基于FS势的Fe-N二元体系的经验势。确定了Fe-N和N-N相互作用的电位参数，再现了本研究得到的四种氮化铁（ZnS - fen、epsilon - Fe3N、gamma’- Fe4N和alpha’- Fe16N2）的第一性原理计算数据的物理性质。此外，我们还研究了其他氮化物（NaCl - fen、epsilon - Fe2N和zeta - Fe2N）在体心立方（bcc）和面心立方（fcc）铁中的物理性质的再现性以及N在体心立方（bcc）和面心立方（fcc）铁中的行为。结果与参考数据吻合较好。
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, epsilon - Fe3N, gamma' - Fe4N and alpha '' - Fe16N2) obtained in this study. Furthermore, we investigated the reproducibility of physical properties of the other nitrides (NaCl type-FeN, epsilon - Fe2N and zeta - Fe2N) and the N behavior in body-centered cubic (bcc) and face-centered cubic (fcc) iron. The results showed good agreement with reference data.