Abstract
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 language | English |
|---|---|
| Pages (from-to) | 85-93 |
| Number of pages | 9 |
| Journal | Integrated Ferroelectrics |
| Volume | 162 |
| Issue number | 1 |
| DOIs | |
| State | Published - 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.
Keywords
- 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