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Atomic Displacement Parameters: A Useful Tool in the Search for New Thermoelectric Materials?

Published online by Cambridge University Press:  10 February 2011

B. C. Sales ,
B. C. Chakoumakos ,
D. Mandrus ,
J. W. Sharp ,
N. R. Dilley  and
M. B. Maple
B. C. Sales
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
B. C. Chakoumakos
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
D. Mandrus
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
J. W. Sharp
Affiliation:
Research and Development Division, Marlow Industries, Dallas, Texas 75238
N. R. Dilley
Affiliation:
Department of Physics, University of California San Diego 92093
M. B. Maple
Affiliation:
Department of Physics, University of California San Diego 92093
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Abstract

The atomic displacement parameters (ADPs) measure the mean-square displacement amplitude of an atom about its equilibrium position in a crystal. It is demonstrated that the ADPs can be used to identify crystalline solids with unusually low lattice thermal conductivties. A low lattice thermal conductivity is essential in the design of thermoelectric materials with improved efficiencies.The atomic displacement parameters (ADPs) have been measured using powder neutron diffraction as a function of temperature for several clathrate-like compounds (RxCo4-yFeySb12, where R= La, Ce, Yb or TI, x=0.22, 0.8, 1, y=0, 1;Tl2SnTe5 and Tl2GeTe5). The ADP data show that in each of the compounds one of the atoms is weakly bound and “rattles” within its atomic cage. This atomic “rattling” severely reduces the ability of these crystals to conduct heat and in some cases the lattice thermal conductivity approaches the theoretical minimum value. In many clathrate-like compounds, the ADP can also be used to estimate the Einstein frequency of the “rattler”, and to predict the existence of localized vibrational modes.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 545: Symposium Z – Thermoelectric Materials 1998 - The Next Generation… , 1998 , 13
Copyright
Copyright © Materials Research Society 1999

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