Surface segregation and alloying of immiscible Li-Cu and miscible Li-Pb nanoalloys investigated by basin-hopping Monte Carlo method

The immiscible Li-Cu system and miscible Li-Pb systems are studied. For the Li-Pb nanoalloy, the transformation from RHO with B2 arrangement to ICO with L12 arrangement at the composition of 60:40 is found. For Li-Cu system, the Cu-core and Li-shell nanoalloy with five-fold symmetry are formed.117