Lattice parameters of hexagonal and cubic boron nitrides at high temperature and high pressure

Bin Xu, Meizhe Lv, Xiaohong Fan, Wen Zhang, Yong Xu, Tongguang Zhai

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The lattice parameters of hBN and cBN at a range of the synthetic temperature and pressure (1200∼2100K, 4.0∼8.0GPa) were calculated using ab initio density-functional theory. Lattice parameters a of hBN and cBN calculated by theoretical methods, were in good agreements with the experimental results, with the maximum relative difference being 2.50% and 1.53%, respectively. Meanwhile, the maximum relative difference of lattice parameters c of hBN in theoretical method was 7.53%, which was also reasonably consistent with the experimental results. It was found that the lattice parameters of hBN and cBN increased slowly with temperature, but decreased rapidly with pressure.

Original languageEnglish
Pages (from-to)85-93
Number of pages9
JournalIntegrated Ferroelectrics
Issue number1
StatePublished - 2015

Bibliographical note

Funding Information:
This work was supported by the National Natural Science Foundation of China under grant No. 51272139.

Publisher Copyright:
© 2015 Taylor & Francis Group, LLC.


  • Cubic boron nitride
  • First-principle
  • Hexagonal boron nitride
  • High temperature and high pressure
  • The lattice parameters
  • VASP

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Control and Systems Engineering
  • Ceramics and Composites
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry


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