Abstract
The lattice parameters of graphite at high temperature and high pressure were computed using ab initio density-functional theory with the generalized gradient approximation and the local density approximation respectively. Good agreement was achieved between the calculated and experimental results in lattice parameters a, with the maximum relative differences being 1.2%. Meanwhile, the calculated lattice parameters c were also reasonably consistent with the experimental results with the maximum relative difference being 8.9%. It was also found that both a and c/a increased slowly with temperature, but decreased dramatically with pressure, indicating the greater impact of pressure on the lattice parameters.
| Original language | English |
|---|---|
| Pages (from-to) | 14-19 |
| Number of pages | 6 |
| Journal | Integrated Ferroelectrics |
| Volume | 154 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jun 13 2014 |
Bibliographical note
Funding Information:This work was supported by the National Natural Science Foundation of China under grant No. 50972084 and the Natural Science Foundation of Shandong Province of China under grant No. ZR2010EM050.
Keywords
- Density functional theory
- First principles
- Graphite
- High temperature and high pressure
- Lattice parameters
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