Mechanical properties of borophene films: A reactive molecular dynamics investigation

Minh Quy Le, Bohayra Mortazavi, Timon Rabczuk

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1-0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the Young's modulus and tensile strength decrease with increasing the temperature. We found that boron sheets exhibit an anisotropic mechanical response due to the different arrangement of atoms along the armchair and zigzag directions. At room temperature, 2D Young's modulus and fracture stress of these five sheets appear in the range 63-136 N m-1 and 12-19 N m-1, respectively. In addition, the strains at tensile strength are in the ranges of 9%-14%, 11%-19%, and 10%-16% at 1, 300, and 600 K, respectively. This investigation not only reveals the remarkable stiffness of 2D boron, but establishes relations between the mechanical properties of the boron sheets to the loading direction, temperature and atomic structures.

Original languageEnglish
Article number445709
JournalNanotechnology
Volume27
Issue number44
DOIs
Publication statusPublished - 2016 Sep 28
Externally publishedYes

Keywords

  • 2D materials
  • boron
  • mechanical properties
  • molecular dynamics

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Electrical and Electronic Engineering

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