Effects of twin boundaries in vanadium nitride films subjected to tensile/compressive deformations

Tao Fu, Xianghe Peng, Cheng Huang, Yinbo Zhao, Shayuan Weng, Xiang Chen, Ning Hu

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


Two kinds of atoms can serve as the twin boundary (TB) atoms in a transition metal nitride (TMN). In this work, we performed molecular dynamics (MD) simulations for the responses of vanadium nitride (VN) films with different kinds of TB atoms (V or N) subjected to uniaxial tensile/compressive deformations, to investigate their effects and the tensile-compressive asymmetry. In compressive deformation, the migration of TBs with V atoms to that with N atoms contributes to softening, while the pile-up of dislocations at TBs contributes to strengthening. During tension, fractures occur at the TBs without distinct nucleation of dislocations, the nature of the brittle fracture, which does not result in any improvement of fracture toughness and critical stress. Different frictional effects, cutoff radii, asymmetrical tensile and compressive nature of the interatomic potential and different deformation mechanisms are responsible for the tension-compression asymmetry in VN.

Original languageEnglish
Pages (from-to)262-270
Number of pages9
JournalApplied Surface Science
Publication statusPublished - 2017 Dec 31
Externally publishedYes


  • Molecular dynamics simulation
  • Nanotwin
  • Tension-compression asymmetry
  • Twin boundary migration
  • Vanadium nitride

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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