The development of classical interatomic potential for iron is a quite demanding task with a long history background. A new interatomic potential for simulation of iron was created with a focus on description of crystal defects properties. In contrast with previous studies, here the potential development was based on force-matching method that requires only ab initio data as reference values. To verify our model, we studied various features of body-centered-cubic iron including the properties of point defects (vacancy and self-interstitial atom), the Peierls energy barrier for dislocations (screw and mix types), and the formation energies of planar defects (surfaces, grain boundaries, and stacking fault). The verification also implies thorough comparison of a potential with 11 other interatomic potentials reported in literature. This potential correctly reproduces the largest number of iron characteristics which ensures its advantage and wider applicability range compared to the other considered classical potentials. Here application of the model is illustrated by estimation of self-diffusion coefficients and the calculation of fcc lattice properties at high temperature.

中文翻译：

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铁的大规模原子模拟的角相关原子间势：发展和与现有原子间模型的综合比较

铁的经典原子间势的开发是一项具有悠久历史背景的艰巨任务。创建了一种新的模拟铁的原子间潜力，重点是描述晶体缺陷特性。与之前的研究相比，这里的潜在发展是基于力匹配方法，只需要从头开始数据作为参考值。为了验证我们的模型，我们研究了体心立方铁的各种特征，包括点缺陷的特性（空位和自填隙原子）、位错的 Peierls 能垒（螺旋和混合类型）以及平面的形成能缺陷（表面、晶界和堆垛层错）。验证还意味着将电位与文献中报道的其他 11 种原子间电位进行彻底比较。这种电位正确地再现了最多数量的铁特性，与其他考虑的经典电位相比，这确保了其优势和更广泛的适用范围。这里通过估计自扩散系数和计算高温下的 fcc 晶格特性来说明模型的应用。