Morphology of graphene flakes in Ni-graphene nanocomposites and its influence on hardness: an atomistic study

TL;DR

This study uses molecular dynamics simulations to explore how the shape of graphene flakes within Ni-graphene nanocomposites influences their hardness, revealing that flake morphology significantly impacts mechanical properties.

Contribution

It introduces a novel simulation approach by equilibrating graphene flakes in liquid Ni before quenching, and compares the effects of wrinkled versus flat flakes on composite hardness.

Findings

Wrinkled flakes absorb dislocations better, reducing hardness.

Flake morphology significantly affects the composite's plastic activity.

High graphene content in the plastic zone increases dislocation absorption, weakening the composite.

Abstract

The effect of graphene flakes on the strength of Ni-graphene composites is investigated using molecular dynamics simulation. Rather than introducing flakes as flat structures into the Ni matrix, as it is common in available studies, we introduce them into the heated liquid Ni and let the structures equilibrate in a 14-ns molecular-dynamics run; these structures are then quenched to obtain the composites. By varying the interaction of flake edge atoms with the Ni matrix, two different flake morphologies -- wrinkled vs flat -- are obtained. The mechanical properties, and in particular the composite hardness, are investigated by a simulated nanoindentation test. The flake morphology affects the plastic activity and the hardness of the composites. Wrinkled flakes show a higher potential in absorbing dislocations than flat flakes, resulting in a considerably reduced hardness of the composite. No effect of the changed interaction between graphene edge atoms and the Ni matrix on the dislocation activity and hardness could be observed. Furthermore, we demonstrate that a high graphene content in the plastic zone leads to an increased dislocation absorption and weakens the composite.