Toughening and maintaining strength of diamond with substitutional doping boron and nitrogen

Bo Yang, Xianghe Peng, Cheng Huang, Yinbo Zhao, Xiang Chen, Gang Zhang, Tao Fu

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


As the hardest materials, natural and synthetic diamonds have been widely used in industrial production, but the inherent brittleness may strongly restrict their applications. In this work, aiming at the enhancement of the ductility of diamond, the effects of substitutional doping boron (B) or nitrogen (N) on the mechanical properties of diamond were systematically investigated using first-principles calculations. It was found that doping B or N could substantially induce partial slip that leads to atomic reconfiguration at the defect region of diamond, which results in an increase of ductility while retains the high strength of diamond. The results may help us to gain an insight into the enhancement of the mechanical properties of the material by doping substitutional impurities at atomic scale.

Original languageEnglish
Pages (from-to)1090-1095
Number of pages6
JournalJournal of Alloys and Compounds
Publication statusPublished - 2019 Oct 15
Externally publishedYes


  • Atomic reconfiguration
  • First-principles calculations
  • Substitutional impurity
  • Toughening

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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