Back to Search
Start Over
First-principles calculations of elastic constants of c-BN
- Source :
- Physica B: Condensed Matter. 382:118-122
- Publication Year :
- 2006
- Publisher :
- Elsevier BV, 2006.
-
Abstract
- The lattice parameters, elastic constants, bulk modulus and its pressure derivative of c-BN are calculated using a first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH)-type and the pseudopotential of Troullier Martins (TM)-type in the frame of local density approximation, and the dependences of bulk modulus on temperature and on pressure are investigated by the quasi-harmonic Debye model. The Debye temperature and the thermal expansion coefficient of c-BN are also calculated. The results obtained are well consistent with the available experimental data and other theoretical results. At zero pressure, the thermal expansion coefficients are about 6.0 x 10(-6) K-1 at T = 1724 K and 6.5 x 10(-6) K-1 at T = 1972 K, respectively, consistent with the experimental data. (c) 2006 Elsevier B.V. All rights reserved.
- Subjects :
- Physics
Bulk modulus
Condensed matter physics
Plane wave
Thermodynamics
Condensed Matter Physics
Thermal expansion
Electronic, Optical and Magnetic Materials
Pseudopotential
symbols.namesake
Lattice (order)
symbols
Electrical and Electronic Engineering
Local-density approximation
Elastic modulus
Debye model
Subjects
Details
- ISSN :
- 09214526
- Volume :
- 382
- Database :
- OpenAIRE
- Journal :
- Physica B: Condensed Matter
- Accession number :
- edsair.doi...........5d1186087e797948e083d146c9d887db