Study of the Dynamical criteria of Na19Li36, Na36Li19 and Na54K1 Nanoalloys using Molecular Dynamics Simulations

Molecular dynamics (MD) simulation prepares the methodology for modeling on themolecular scale. The essential points about nanoalloys is the melting behavior that is of greatinterest from the experimental and theoretical point of views, because thermal stability is a lotof significant property in applications [1]. For instance when the shell atoms of a core-shellnanoalloy just have catalytic effects, it is effective to construe the temperature range in whichthe formation is stable also on the surface the active atoms are placed [1, 2]. It is necessary tonote that as a function of the combination of the nanoalloys, the electronic, geometricalproperties and energy landscape of the nanoalloys will change resulting in different meltingmechanism [1]. The global minimum structure of nanoalloy shows the starting structure forstudying the behavior of melting which is one of the main topics about nanoalloys.