Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih...

Molecular dynamics simulations are performed to investigate impurity effects on the changes of packing structures, atomic level pressure, and thermodynamics for icosahedral Ag clusters having 55 and 147 atoms. The simulation results indicate that, doping Cu atoms in different cluster shells can significantly affect their thermal stability and thermodynamic values. For the small size clusters, the doping in the interior apparently releases the stress, and improves the stability. The thermodynamic values of entropy and free energy can be used to indicate the order degree of the packing structures and structural transition. The shape changes are related to the local stresses at elevated temperatures.