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

Xiangbiao LIAO, Feng HAO, Hang XIAO, Xi CHEN

Research output: Journal PublicationsJournal Article (refereed)peer-review

33 Citations (Scopus)


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.
Original languageEnglish
Article number215701
Number of pages8
Issue number21
Publication statusPublished - 2016
Externally publishedYes

Bibliographical note

XC and FH acknowledge support from the National Natural Science Foundation of China (11172231 and 11372241), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159); XL and HX acknowledge the China Scholarship Council for financial support.


  • mechanical properties
  • molecular dynamics
  • phosphorene nanotubes
  • structural stability


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