Melting of Cu Nanowires: A Study Using Molecular Dynamics Simulation

The melting behaviors and transport properties of Cu nanowires (NWs) are studied for the future application as interconnects in microelectronics by using first-principles molecular dynamics (FP-MD) and classical molecular dynamics (MD) methods. The results of the potential energy, C p ( T ), the quantum conduction, and the density of states are used to monitor the phase transition. It is found that the melting temperature using the MD method is 10% higher than that using the FP-MD method, and the corresponding FP-MD results of Cu NWs are predicted with the diameter of 2−6 nm. Meanwhile, the size effects of the nanowires on the melting temperature are validated by the theoretical model.