Melting Behavior of Bimetallic and Trimetallic Nanoparticles: A Review of MD Simulation Studies

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.