Empirical potentials using embedded atom method are developed for Fe, mainly to study irradiation-induced defects such as self-interstitial atom clusters or dislocation loops. The potentials are fitted using experimental values of solid-state properties, ab initio formation energies of basic point defects and ab initio forces acting on the atoms in the liquid or random state configurations. Various bulk and defect properties are compared to validate the transferability of the new potential. In this paper, we also investigate the energetic landscape of C15 self-interstitial atom clusters. In order to simplify and to facilitate the construction of lowest energy configurations in the complex energy landscape of C15 clusters, we test and propose three selection rules.

利用嵌入原子法研究了Fe的经验势，主要用于研究辐照引起的缺陷，例如自填隙原子团簇或位错环。使用固态特性，基点缺陷的从头开始形成能以及以液态或无规状态作用在原子上的从头作用力的实验值来拟合电势。比较了各种体积和缺陷性质，以验证新电位的可转移性。在本文中，我们还研究了C15自填隙原子团簇的能量分布。为了简化并促进C15集群复杂能源格局中最低能源配置的构建，我们测试并提出了三个选择规则。