Molecular dynamics simulation of fabrication of Cu mono-component metallic glass by physical vapor deposition on Zr substrate

TL;DR

This study uses molecular dynamics simulations to explore how copper metallic glass can be fabricated via physical vapor deposition on zirconium substrates at low temperatures, comparing it with rapid quenching methods.

Contribution

It demonstrates the influence of substrate material and temperature on the formation of copper metallic glass through molecular dynamics simulations.

Findings

Copper metallic glass can be formed by vapor deposition on Zr at low temperatures.

The structure of Cu glass is similar regardless of fabrication method, but microstructures differ.

Substrate type and temperature are critical for amorphous structure formation.

Abstract

In this work, the single-component Cu metallic glass was fabricated by the physical vapor deposition on the Zr (0001) crystal substrate at 100 K using the classical molecular dynamic simulation. The same deposition process was performed on the Cu (1 0 0) and Ni (1 0 0) crystal substrate for comparison, only the Cu crystal deposited layer with the fcc structure can be obtained. When depositing the Cu atoms on the Zr substrate at 300 K, the crystal structure was formed, which indicates that except the suitable substrate, low temperature is also a key factor for the amorphous structure formation. The Cu liquid quenching from 2000 K to 100 K were also simulated with the cooling rate 1012 K/s to form the Cu glass film in this work. The Cu metallic glass from the two different processes (physical vapor deposition and rapid thermal quenching from liquid) revealed the same radial distribution function and X-ray diffraction pattern, but the different microstructure from the coordination number and Voronoi tessellation analysis.