Investigation of melting and freezing of Ag-Au alloy nanoclusters supported on carbon nanotube using molecular dynamics simulations

We have simulated the heating and cooling processes of Ag-Au alloy nanoclusters of 256 atoms with the different mole fractions supported on single walled carbon nanotube with the different diameters in the range of 100-1700 K. The hysteresis in energy and in-plane radial distribution function curves, irreversibility of structural change with temperature, surface wetting, and change of the nanocluster melting point with change of the Au mole fraction and the nanotube diameter have been investigated by analyzing the obtained data from the simulations.