Energetic and structural evolution of gold nanowire under heating process: A molecular dynamics study

The energetic and structural evolution of a squared gold nanowire under heating process is investigated via molecular dynamics with many-body potential. The simulations reveal that the nanowire undergoes distinct energetic and structural developments during the following four heating processes: low temperature, melting, breaking and high temperature. The cross-section of nanowire is found to change from a square to a circle shape with rising temperature at first. A neck is then found to be initiated above the overall melting point, followed by the formation of a two- to five-atom-thick chain structure before the breaking of neck. The nanowire transforms to a spherical cluster after the final breaking.