Quantitative relation between structure and thermal conductivity in type-I clathrates X 8Ga 16Ge 30 (X = Sr, Ba) based on electrostatic-potential analysis

Akihiko Fujiwara, Kunihisa Sugimoto, Che Hsiu Shih, Hiroshi Tanaka, Jun Tang, Yoichi Tanabe, Jingtao Xu, Satoshi Heguri, Katsumi Tanigaki, Masaki Takata

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21 Citations (Scopus)

Abstract

In order to quantitatively characterize the effect of motion of the guest atom in type-I clathrates X 8Ga 16Ge 30 (X = Sr, Ba) on thermal conductivity, electrostatic potential in the crystal was visualized by synchrotron radiation x-ray diffraction. The obtained electrostatic potential clearly exhibited structural aspects of the guest atom, rattling, which is considered as a cause of suppression of thermal conductivity κ. The parameterized degree of rattling "rattling factor," f R, being defined as a volume ratio of the electrostatic interaction region of the guest atom to the spherical volume estimated by the covalent radius of the guest atom, was found to well classify κ. The κ monotonously decreases with increasing the f R. Consequently, f R was judged as a better criterion to explore high-performance thermoelectric system of the clathrates.

Original languageEnglish
Article number144305
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number14
DOIs
Publication statusPublished - 2012 Apr 17

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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