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Connections between Crystallographic Data and New Thermoelectric Compounds

Published online by Cambridge University Press:  01 February 2011

B. C. Sales ,
B. C. Chakoumakos  and
D. Mandrus
B. C. Sales
Affiliation:
Solid State Division, Oak Ridge National Laboratory Oak Ridge, TN 37831–6056, U. S. A.
B. C. Chakoumakos
Affiliation:
Solid State Division, Oak Ridge National Laboratory Oak Ridge, TN 37831–6056, U. S. A.
D. Mandrus
Affiliation:
Solid State Division, Oak Ridge National Laboratory Oak Ridge, TN 37831–6056, U. S. A.
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Abstract

New bulk thermoelectric compounds are normally discovered with the aid of simple qualitative structure-property relationships. Most good thermoelectric materials are narrow gap semiconductors composed of heavy elements with similar electronegativities. The crystal structures are usually of high symmetry (cubic, hexagonal, and possibly tetragonal), and often contain a large number of atoms per unit cell. In the present work a new structure-property relationship is discussed which links atomic displacement parameters (ADPs) and the lattice thermal conductivity of clathrate-like compounds. For many clathrate-like compounds, in which one of the atom-types is weakly bound and “rattles” within its atomic cage, room temperature ADP information can be used to estimate the room temperature lattice thermal conductivity, the vibration frequency of the “rattler”, and the temperature dependence of the heat capacity. ADPs are reported as part of the crystal structure description, and hence APDs represent some of the first information that is known about a new compound. For most ternary and quaternary compounds, all that is known is its crystal structure. ADP information thus provides a useful screening tool for the large and growing crystallographic databases. Examples of the use and limitations of this analysis are presented for several promising classes of thermoelectric materials.

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 , Z7.1
Copyright
Copyright © Materials Research Society 2000

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References

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