Abstract The Finnis-Sinclair (FS) potential is one of the three-body potentials and the potential function is the simplest in them. We developed the FS potential for an Fe-C binary system without changing the original form of the function. The potential parameters for the Fe-C and C-C interactions were determined to fit the physical properties (structural parameters, bulk modulus and cohesive energy) of five iron carbides (γ′-Fe4C, θ-Fe3C, χ-Fe5C2 ο-Fe7C3 and NaCl type-FeC). The developed potential reproduced fourteen iron carbides and migration energy barriers of interstitial carbon atoms in body-centered cubic (bcc) and face-centered cubic (fcc) irons. Moreover, the reproducibility of the phonon densities of states for the iron atoms of cementite (θ-Fe3C) and hexagonal-Fe7C3 (h-Fe7C3) was confirmed and the diffusion coefficient of carbon atoms in bcc iron was good agreement with the experimental value.

中文翻译：

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使用原始 Finnis-Sinclair 势函数的 Fe-C 系统的经验原子间势

摘要 Finnis-Sinclair（FS）势是三体势之一，势函数是三体势中最简单的。我们在不改变函数的原始形式的情况下开发了 Fe-C 二元系统的 FS 潜力。确定 Fe-C 和 CC 相互作用的潜在参数以拟合五种碳化铁（γ'-Fe4C、θ-Fe3C、χ-Fe5C2 ο-Fe7C3 和 NaCl）的物理性质（结构参数、体积模量和内聚能）类型-FeC）。开发的电位在体心立方 (bcc) 和面心立方 (fcc) 铁中再现了 14 个碳化铁和间隙碳原子的迁移能垒。而且，