Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes

Abstract

Using molecular dynamics simulations, we explore the structural stability and mechanical integrity of phosphorene nanotubes (PNTs), where the intrinsic strain in the tubular PNT structure plays an important role. It is proposed that the atomic structure of larger-diameter armchair PNTs (armPNTs) can remain stable at a higher temperature, but the high intrinsic strain in the hoop direction renders zigzag PNTs less favorable. The mechanical properties of PNTs, including Young's modulus and fracture strength, are sensitive to the diameter, showing a size-dependence. A simple model is proposed to express Young's modulus as a function of the intrinsic axial strain, which in turn depends on the diameter of the PNTs. In addition, the compressive buckling of armPNTs is length-dependent, and instability modes transitioning from column buckling to shell buckling are observed as the ratio of the diameter/length increases.

Strain/stress engineering on the mechanical and electronic properties of phosphorene nanosheets and nanotubes

“…The maximum strain of the zigzag (12.0) nanotube was about 24%, which is a little smaller than that of nanosheets in the armchair direction. Interesting enough, the ultimate strain of the armchair (0.8) nanotube is about 14.4%, which is well consistent with the result (15.5%) reported in ref 27…”

“…For example, monolayer graphene was reported to have an intrinsic tensile strength of 130 GPa and a Young's modulus of 1 TPa 13 through experiments. Monolayer MoS 2 has a breaking strength of [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] GPa and a Young's modulus of 270 GPa. 12 A theoretical simulation like density functional theory (DFT) or molecular dynamics is an effective method to predict the mechanical properties of nanomaterials.…”

Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene

“…SW potential underpredicts the cohesive energies of PNTs by an order of magnitude, indicating that SW potential could seriously underestimate the thermal stability of PNTs. 65 The phase diagrams for thermal stability of the zigzag PNTs and the armchair PNTs with varying temperatures and wrapping vectors of the nanotube are shown in Fig. 10 (c) and Fig.…”

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

“…The theoretical premise for this kind of phosphorus-based nanosystems appeared in the article by Seifert et al back in 2000 [11], and other theoretical studies followed in later years (see, for instance, [12]). But the largest number of reports on phosphorene nanotubes (PNTs) have come out in recent times [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32]. The vast majority of these works correspond to theoretical first-principle investigations (including density functional theory (DFT) calculations), covering a wide spectrum of physical and chemical properties.…”