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Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations
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10.1063/1.3647754
/content/aip/journal/jap/110/8/10.1063/1.3647754
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/8/10.1063/1.3647754

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Normalized heat current correlation function () for as a function of time. Unlike monoatomic systems, the for and have rapid, regular oscillations.

Image of FIG. 2.
FIG. 2.

(Color online) Power spectra of six heat current correlation functions obtained from Fourier transformation. Low temperature spectra are peaked around a single frequency identified with mixed metal-Boron optical phonon modes.

Image of FIG. 3.
FIG. 3.

(Color online) Integrated as a function of the upper integration limit , giving both in-plane (x-y plane) and out-of-plane (z-direction) conductivities at for and .

Image of FIG. 4.
FIG. 4.

(Color online) In-plane and out-of-plane lattice thermal conductivity as a function of temperature for and . Curves are fits of the data to .

Tables

Generic image for table
Table I.

Room temperature properties for single crystal and , where is the density, is the melting temperature, is the Debye temperature, is the velocity of sound calculated from , where is the bulk modulus, is the phonon mean free path calculated from , and is the isotropic lattice thermal conductivity.

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/content/aip/journal/jap/110/8/10.1063/1.3647754
2011-10-19
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/8/10.1063/1.3647754
10.1063/1.3647754
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