Melting of Cu Nanowires: A Study Using Molecular Dynamics Simulation

Abstract

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, Cp(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.