Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study

Abstract

ABSTRACT The effect of graphene silver (GN/Ag) interface is a key factor to understand glides and shuffles dislocations which affect the thermo-mechanical performance. Here, we report the recital optimization of graphene interaction with silver by molecular dynamics (MD) simulation. To analyse the effect of temperature and stress three orientations of Ag ((1 0 0), (1 1 0), and (1 1 1)) attached with monolayer graphene have been chosen. During the heating process apart from interface, edges in graphene can cause dislocation nucleation. The melting temperature of GN/Ag (1 0 0), GN/Ag (1 1 0), and GN/Ag (1 1 1) were observed as 1190, 1150, and 1250 K. The GN/Ag (1 1 0) shows lowest melting temperature indicated least stable structure . GN/Ag (1 1 1) has a higher melting temperature as compared to other samples due to propagation of shuffle dislocations. Furthermore, all samples have been subjected to uniaxial tensile loading. It was calculated that the stress of GN/Ag (1 0 0), GN/Ag (1 1 0), and GN/Ag (1 1 1) increased 341%, 377%, 386.20% along armchair and 1231%, 1000%, 1289% zigzag direction w.r.t silver. Based on the above-mentioned results, GN/Ag nanocomposites is a potential candidate for thermal management applications.