Abstract
The configurations of immiscible Li-Cu and miscible Li-Pb nanoalloys are studied by the basin-hopping Monte Carlo method in cut-and-splice move and geometric center displacement operator. The atomic interactions are described by analytic embedded atom method. A Li-shell and Cu-core nanoparticle with fivefold symmetry is observed for the Li-Cu nanoalloys at different compositions. For all compositions considered, no intermixing is observed between the Cu-core and the Li-shell. Considering that the Li composition is smaller than 60%, the Li-Pb nanoalloys exhibit a B2 intermetallic compound structure with weak surface segregation. When the Li composition continues to increase, the nanoalloy shape progressively transforms into icosahedral configuration and exhibits an L12 structure. The calculated excess energy indicates that the 175-atom rhombohedron at the Li composition of 50% is more stable than the 147-atom icosahedron because a perfect B2 atomic arrangement is obtained in the former.
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