Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations

JW Lawson and MS Daw and CW Bauschlicher, JOURNAL OF APPLIED PHYSICS, 110, 083507 (2011).

DOI: 10.1063/1.3647754

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. (C) 2011 American Institute of Physics. doi:10.1063/1.3647754

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