Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations
Abstract
Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations, which can be identified with mixed metal-Boron optical phonon modes. Results for temperatures from 300K to 1000K are presented.
- Publication:
-
Journal of Applied Physics
- Pub Date:
- October 2011
- DOI:
- Bibcode:
- 2011JAP...110h3507L
- Keywords:
-
- ceramics;
- hafnium compounds;
- high-temperature effects;
- molecular dynamics method;
- phonon-phonon interactions;
- potential energy functions;
- thermal conductivity;
- zirconium compounds;
- 66.70.Lm;
- 63.20.kg;
- 81.05.Je;
- Other systems such as ionic crystals molecular crystals nanotubes etc.;
- Phonon-phonon interactions;
- Ceramics and refractories