Dynamics of Graphene/Al Interfaces using COMB3 Potentials

TL;DR

This study develops a COMB3 potential for Al-C interactions and uses it to explore aluminum/graphene interfaces, revealing conditions for carbide formation and a novel graphene transfer method via angle control.

Contribution

The paper introduces a new COMB3 potential for Al-C systems and demonstrates its application in modeling interface behavior and a damage-free graphene transfer technique.

Findings

Aluminum carbide can form at interfaces under specific conditions.

Graphene transfer can be achieved by controlling peeling angles.

Interfaces are mostly weakly bonded but can form carbides under certain conditions.

Abstract

This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to investigate the interactions of aluminum surfaces with pristine and defective graphene sheets. Classical molecular dynamics simulations were performed at temperatures of 300-900K to investigate the structural evolution of these interfaces. The results indicate that although the interfaces between Al and graphene are mostly weakly bonded, aluminum carbide can form under the right conditions, including the presence of vacancy defects in graphene, undercoordinated Al in surface regions with sharp boundaries, and at high temperatures. COMB3 potentials were further used to examine a new method to transfer graphene between Al surfaces as well as between Al and Cu surfaces by controlling the angle of the graphene between the two surfaces. The findings indicate that by controlling the peeling angles it is possible to transfer graphene without any damage from the surface having greater graphene/surface adhesion to another surface with less adhesion.