Lattice thermal conductivity of ultra high temperature ceramics ZrB{sub 2} and HfB{sub 2} from atomistic simulations

Journal Article · Sat Oct 15 00:00:00 EDT 2011 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.3647754· OSTI ID:22036753

Lawson, John W ^[1]; Daw, Murray S ^[2]; Bauschlicher, Jr, Charles W ^[3]

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1. Thermal Protection Materials Branch, Mail Stop 234-1, NASA Ames Research Center, Moffett Field, California 94035 (United States)
2. Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29631 (United States)
3. Entry Systems and Technology Division, Mail Stop 230-3, NASA Ames Research Center, Moffett Field, California 94035 (United States)

Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB{sub 2} and HfB{sub 2}. 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.

• OSTI ID: 22036753
• Journal Information: Journal of Applied Physics, Vol. 110, Issue 8; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
CERAMICS
COMPUTERIZED SIMULATION
CORRELATION FUNCTIONS
CRYSTAL LATTICES
HAFNIUM BORIDES
INTERATOMIC FORCES
MOLECULAR DYNAMICS METHOD
MONOCRYSTALS
OSCILLATIONS
PHONONS
POTENTIAL ENERGY
POTENTIALS
TEMPERATURE DEPENDENCE
THERMAL CONDUCTIVITY
ZIRCONIUM BORIDES