Molecular dynamics simulations for responses of nanotwinned diamond films under nanoindentation

Cheng Huang, Xianghe Peng, Bo Yang, Yinbo Zhao, Henggao Xiang, Xiang Chen, Qibin Li, Tao Fu

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)


We performed molecular dynamics (MD) simulations for the responses of single crystal (SC) and nanotwinned (nt) diamond films under nanoindentation, respectively, aimed to uncover the effects of twin boundary (TB) and twin thickness (δ) on hardness (H) and the corresponding deformation mechanisms. We found the Hall-Petch type relationship between H and δ. We also found that the inelastic deformation of SC-diamond under indentation could mainly be attributed to the nucleation and propagation of 〈110〉{111} dislocation loops. It showed that dislocation blockage and pile up at the TBs may induce additional hardening of the nt-diamond, while the softening of the material could be attributed to: (i) the formation and movement of the dislocation loops parallel with the surface, and (ii) the breakage of TBs, which may serve as new sites for dislocations nucleation.

Original languageEnglish
Pages (from-to)16888-16894
Number of pages7
JournalCeramics International
Issue number18
Publication statusPublished - 2017 Dec 15
Externally publishedYes


  • Deformation mechanism
  • MD simulation
  • Nanoindentation
  • nt-Diamond

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Process Chemistry and Technology
  • Surfaces, Coatings and Films
  • Materials Chemistry


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