High stretchable dynamics of N-graphdiyne nanosheets through tensile loading

Abstract

This paper has investigated the mechanical properties of an N-graphdiyne nanosheet (C 18 N 6 ) using molecular dynamics simulation. To this aim, C 18 N 6 nanosheets were modeled in a molecular dynamics environment, and the size effect was studied on these sheets. It was found that within the range of 20–50 nm and in thermal conditions higher than room temperature, the size effect was negligible. Accordingly, the strain rate and temperature effects were studied on sheets with smaller sizes. The results indicated that at the temperature of 500 K, the tensile strength decreased with the strain rate in both armchair and zigzag sheets. Moreover, the temperature was inversely related to the strength of the zigzag and armchair sheets. The findings of this work offer new opportunities in the design of the next generations of heat management nanodevices or nanoelectronics. • C 18 N 6 can yield outstandingly high tensile strength in zigzag and armchair sheets. • By reducing the strain rate by 90 %, the stress decreases by 32.8 % in zigzag sheets. • Increasing temperature up to 1250 K, cause a 29 % decrease in stress of zigzag shape. • Larger hexagonal rings in C 18 N 6 are the weak part compared to smaller rings. • C 18 N 6 is applicable as nanoelectrodevices due to ultimate structure under tension.