Molecular dynamic studies into the comparative optimization of thermo-mechanical characters of nano-composites of Ag and Cu reinforced by Graphene

Abstract

This article fundamentally aims at the comparative study of thermo-mechanical characters of Gr/Ag and Gr/Cu nano-composites. For demonstration purposes, three dimensions that is, (1 0 0), (1 1 0) and (1 1 1), of the metals attached with single layer Graphene sheet are considered. The study is facilitated by the adaptation of the molecular dynamic simulations of the soft LAMMPS to mimic the broad range of experimental environment. The attributes of each structure and their orientations are elaborated over wide range of experimental states, encompassing temperature ranging from 300 K to 1500 K, to assess the melting behavior. The thermal and structural properties are explored by employing mean square displacement (MSD) and radial distribution function (RDF). Furthermore, the mechanical characters are elaborated along both arm-chair and zigzag directions. The findings are supported by producing relevant graphical displays of stress-strain curves and generating extravagant depictions of various dislocations with the application of visual molecular dynamics (VMD) tool. On the basis of intense and careful computational investigations, we witnessed that the Gr/Cu (1 1 1) orientation produced most profound melting characteristics along with distinctive strengthening and fracture mechanism. These outcomes are consistent in comparison of both Gr/Metals layered structures and also with respect to all considered metallic orientations. The findings are discussed thoroughly in a well-structured and synchronized fashion throughout the article.