Superior mechanical and thermal properties than diamond: Diamond/lonsdaleite biphasic structure

Bo Yang, Xianghe Peng, Yinbo Zhao, Deqiang Yin, Tao Fu, Cheng Huang

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


It has been found recently in experiments that diamond/lonsdaleite biphase could possess excellent thermal-mechanical properties, implying that the properties of carbon materials can be improved by reasonably designing their internal structures. The mechanism of the excellent performance arising from biphasic structure is still unknown and needs to be revealed. In this paper, we established a series of possible diamond/lonsdaleite biphasic structures and revealed the optimization mechanism of the biphasic structure using first principles calculations. It shows in our ab-initio molecular dynamics simulations that the lonsdaleite cannot exist stably at room temperature, which could explain why pure lonsdaleite can hardly be found or synthesized. Detailed analysis shows that partial slip would occur in the lonsdaleite region if the applied strain is sufficiently large, leading to the transition from biphasic phase to cubic phase. Then, further shear strain would be applied along the hard shear direction of the cubic structure, resulting in an ascent of stress. The results presented could offer an insight into the structural transformation at high temperature and large strain.

Original languageEnglish
Pages (from-to)114-122
Number of pages9
JournalJournal of Materials Science and Technology
Publication statusPublished - 2020 Jul 1
Externally publishedYes


  • Biphasic structure
  • Extreme shear strain
  • First principle calculation
  • Phase transition
  • Ultrahard carbon materials

ASJC Scopus subject areas

  • Ceramics and Composites
  • Mechanics of Materials
  • Mechanical Engineering
  • Polymers and Plastics
  • Metals and Alloys
  • Materials Chemistry


Dive into the research topics of 'Superior mechanical and thermal properties than diamond: Diamond/lonsdaleite biphasic structure'. Together they form a unique fingerprint.

Cite this