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Theoretical Evaluation of the Thermal Conductivity in Framework (Clathrate) Semiconductors

Published online by Cambridge University Press:  01 February 2011

Jianjun Dong ,
Otto F. Sankey ,
Charles W. Myles ,
Ganesh K. Ramachandran ,
Paul F. McMillan  and
Jan Gryko
Jianjun Dong
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287
Otto F. Sankey
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287
Charles W. Myles
Affiliation:
Department of Physics, Texas Tech University, Lubbock, TX 79409
Ganesh K. Ramachandran
Affiliation:
Department of Chemistry, Arizona State University, Tempe, AZ 85287
Paul F. McMillan
Affiliation:
Department of Chemistry, Arizona State University, Tempe, AZ 85287
Jan Gryko
Affiliation:
Department of Physical and Earth Sciences, Jacksonville State University, Jacksonville, AL 36265.
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Abstract

We have calculated the room temperature thermal conductivity in semiconductor germanium clathrates using statistical linear-response theory and an equilibrium molecular dynamics (MD) approach. A key step in our study is to compute a realistic heat-current J (t) and a corresponding auto-correlation function < J (t) J (0) >. To ensure convergence of our results and to minimize statistical fluctuations in our calculations, we have constructed large super-cell models (2944 atoms) and have performed several independent long time simulations (>1,500 ps in each simulation). Our results show an unexpected “oscillator” character in the heat-current correlation function of the guest-free Ge clathrate frameworks. This is absent in the denser diamond phase and other with simple structural frameworks. We seek to interpret these results using lattice dynamics information. A study of the effects of the so-called “rattling” guest atoms in the open-framework clathrate materials is in progress.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 626: Symposium Z – Thermoelectric Materials 2000 - The Next Generation Materials for Small-Scale Refrigeration and Power Generation Applications , 2000 , Z6.1
Copyright
Copyright © Materials Research Society 2000

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References

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