The structure evolution behavior of M-Al (M = Mg, Ni, and Fe) nanoalloys with three sizes (N = 13, 55, and 147) at different compositions were studied through basin-hopping Monte Carlo and molecular dynamics simulations. The atomic interaction was described using the embedded atom method. Results showed that the particle size and composition ratio of each element affected the final configuration of nanoparticles mainly due to the competition between the alloying effect and surface segregation. Among three different systems, the Ni-Al system had the strongest alloying effect, followed by Fe-Al and Mg-Al systems. Among three types of nanoalloys with 13 atoms, the icosahedra (ICO) structure had the most stable configuration. For nanoalloys with 55 and 147 atoms, poly-icosahedral (pIh), three-layer onion-like, rhombohedra (RHO), and core-shell structures were observed by controlling the composition ratio of two different metals. This study can provide theoretical guidance for the laboratory synthesis of nanoalloys with different structures.

三种尺寸（N的M-Al（M = Mg，Ni和Fe）纳米合金的结构演化行为通过盆地跳跃蒙特卡洛（Monte Carlo）和分子动力学模拟研究了不同成分下的13、55和147）。使用嵌入式原子方法描述了原子相互作用。结果表明，每种元素的粒径和组成比主要影响合金化效果和表面偏析之间的竞争，从而影响纳米粒子的最终构型。在三种不同的体系中，Ni-Al体系具有最强的合金化作用，其次是Fe-Al和Mg-Al体系。在三种具有13个原子的纳米合金中，二十面体（ICO）结构具有最稳定的构型。对于具有55和147个原子的纳米合金，通过控制两种不同金属的组成比，可以观察到聚二十面体（pIh），三层洋葱状，菱形（RHO）和核-壳结构。