Atomic simulations for configurations and solid-liquid interface of Li-Fe and Li-Cu icosahedra

The melting point of Li is lower than that of Fe (or Cu); thus, solid-liquid interfaces can be easily formed on Li-Fe and Li-Cu nanoalloys. In this work, the configurations and solid-liquid interfaces of Li-Fe and Li-Cu icosahedra are studied using Monte Carlo and molecular dynamics methods. The atomic interactions are described by the analytic embedded-atom method. The dependence of composition, temperature, and nanoparticle size on the configurations and thermal stabilities of nanoalloys is discussed. The behavior of the Li-Fe and Li-Cu nanoalloys in segregation, configuration, and thermal stability is investigated. A different behavior of surface segregation of Li atoms is observed for the two types of nanoalloys. The interface between the Li and Fe atoms is clear. Mixing of Li with Cu at larger nanoparticle sizes is found because of low heat of formation in the system. The configurations of the Li-Fe and Li-Cu nanoalloys are related to the competition between surface segregation and alloying. The thermal stability of Li in the two types of nanoalloys is enhanced by the support of the Fe (or Cu) solid substrate.