A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe–Ni–Cr–Co–Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218–3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.

开发了一组嵌入的原子模型（EAM）原子间势，以表示接近理想原子组成的高度理想的Fe-Ni-Cr-Co-Al的面心立方（FCC）混合物。过渡金属的潜在功能及其交叉相互作用取自我们先前对Fe-Ni-Cr-Co-Cu的研究[D. Farkas和A. Caro：J. Mater。Res。33（19），3218–3225，2018]，而涉及铝的交叉对相互作用是通过使用适合已知金属间性能的组分对功能的混合而开发的。所有不包含Al的二元等原子无规FCC混合物的混合混合热量都很低，但是在包含Al的二元等原子无规FCC混合物中，由于原子尺寸差异大，出现了明显的短程有序。利用电势来预测FCC五元混合物以及L1 2有序的相对稳定性和B 2相作为Al含量的函数。这些预测与实验定性一致。开发此原子间电势集是为了模仿但不能精确建模此复杂系统的特性，旨在提供一种工具来探索将大尺寸错配组分添加到形成多相微结构的高熵混合物中的后果。