In recent years, bimetallic and trimetallic nanoparticles (NPs) have become attractive materials for many researchers especially in the field of catalysis due to their interesting physical and chemical properties. These unique properties arise mainly from simultaneous effects of two different metal atoms in their structure. In this review, recent theoretical studies on these NPs using molecular dynamics simulation are presented. Since investigation of thermodynamic stabilities of metallic NPs is a critical factor in their construction for catalytic applications, our focus in this review is on the thermal stability of bimetallic and trimetallic NPs. The melting behavior of these materials with different atomic arrangements including core–shell, three-shell, crown-jewel, ordered and disordered alloy, and Janus materials are discussed. Other factors including stress, strain, atomic radius, thermal expansion coefficient, cohesive energy, surface energy, size, composition, and morphology are described in detail, because these properties lead to complexity in the melting behavior of bimetallic and trimetallic NPs.

近年来，双金属和三金属纳米颗粒（NPs）由于其有趣的物理和化学特性，已成为许多研究人员的有吸引力的材料，尤其是在催化领域。这些独特的性能主要来自两个不同金属原子在其结构中的同时作用。在这篇综述中，介绍了使用分子动力学模拟对这些纳米粒子的最新理论研究。由于对金属NP的热力学稳定性的研究是其催化应用结构的关键因素，因此我们在本综述中的重点是双金属和三金属NP的热稳定性。讨论了具有不同原子排列的这些材料的熔化行为，包括核-壳，三壳，冠-宝石，有序和无序合金以及Janus材料。