▎ 摘　　要

The effect of graphene copper (GN/Cu) nanocomposites interface is the main factor to understand glides and shuffles dislocations which significantly affect the thermomechanical performance of graphene copper nanocomposites for ultra high strength materials applications in the automobile & aerospace industry. Here, we report the recital optimization of graphene interaction with copper by molecular dynamics (MD) simulation. To analyze the effect of temperature and stress three various orientations of Cu ((1 0 0), (1 1 0), and (1 1 1)) have been chosen. The nanocomposites were heated from 300k-1500k to predict the melting temperature by mean square displacement (MSD) and radial distribution function (RDF). Apart from interface, edges in graphene can also cause dislocations nucleation. Furthermore, GN/Cu nanocomposites have been subjected to uniaxial tensile loading along with armchair and zigzag directions. The stress-strain curves were used to calculate mechanical strength by comparing them with pure copper counterparts. The melting temperature of GN/Cu (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) have been observed from MSD are 1191k, 1053k, and 1332k respectively. The lowest melting temperature of GN/Cu (1 1 0) shows its unstable structure due to a greater lattice mismatch. GN/Cu (1 1 1) has a higher melting temperature as compared to GN/Cu ( 1 0 0) and GN/Cu (1 1 0) due to less phase transformation and propagation of shuffle dislocations. The stress of pure copper has been observed as 5.9 Gpa along the armchair direction. It was observed from stress-strain curves under a constant strain rate of 5x10(9) along the armchair direction, the values of stress for GN/Cu (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) were calculated 22.5 Gpa, 21.9 Gpa, 26.8 Gpa respectively. Moreover, it was calculated that the mechanical strength of GN/Ag (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) increased by 381.3%, 371.1%, 454.2% along the armchair direction as compared to pure copper. It was found that the values of stress along zigzag direction for pure Cu, GN/Cu (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) were calculated as 2.1 Gpa, 25.4 Gpa, 21.0 Gpa, 31Gpa respectively. It was investigated that the strength of GN/Cu (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) increased by 1209.5%, 1000%, 1476.1% as compared to pure copper along the zigzag direction. Based on the above-mentioned results, GN/Cu nanocomposites can be used in the automobile& aerospace industry in next future applications.