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, 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.

MD simulation-based study on the melting and thermal expansion behaviors of nanoparticles under heat load

“…The estimated values of melting point or freezing point have been confirmed by subsequent structural analysis based on the microstate ''position of atoms'' of the nanoparticles [20][21][22][23][24][25][26], and also by MD simulation based calculation of the thermodynamic parameter ''heat capacity'' of the nanoparticles at different temperatures [23,26]. In contrast to this, the present work involves MD simulation based tracking of the temperature of the nanoparticles with time under a constant heat intake rate (non-isothermal heating condition) and based on the temperature-time response the melting point has been estimated.…”

“…It is to be noted here that there are several reports on MD simulation based study of melting and freezing behaviors of nanoparticles [20][21][22][23][24][25][26]. These studies mostly deal with tracking the macrostate ''energy per atom'' of nanoparticles at different temperatures under isothermal conditions.…”

Tunable Ohmic, p-Type Quasi-Ohmic, and n-Type Schottky Contacts of Monolayer SnSe with Metals

“…T is imposed by the Andersen algorithm . The constant-temperature MD simulations start from a low temperature (300 K) . The initial configuration for any given T was considered to be the final one from the previous T .…”

Analysis of Pd‐Ni Nanobelts Melting Process Using Molecular Dynamics Simulation

“…Nevertheless, computer simulations provide an excellent method to study these melting processes at an atomic level. Up to date, the melting process and thermal properties of many kinds of 1D metal nanomaterial, including Au [8], ZnSe [11], GaN [12], Zr [13], Ag [14], Cu [15], Ni [16,17], Pd [18], and Cu 3 Au [19] nanowires, have been investigated by molecular dynamic (MD) or other computer calculation methods. However, few efforts have been focused on the thermal stability and melting behavior of the 1D binary alloy nanomaterial with different component.…”