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Title: Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters

Abstract

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. Neutron data and X-ray crystallography data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials.

Authors:
; ; ;
Publication Date:
Research Org.:
Oak Ridge National Lab., TN (US)
Sponsoring Org.:
USDOE Office of Science (US)
OSTI Identifier:
14357
Report Number(s):
ORNL/CP-104645
TRN: US0111013
DOE Contract Number:  
AC05-96OR22464
Resource Type:
Conference
Resource Relation:
Conference: 18th International Conference on Thermoelectrics, Baltimore, MD (US), 08/29/1999--09/02/1999; Other Information: PBD: 29 Aug 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION; ATOMIC DISPLACEMENTS; CRYSTALLOGRAPHY; SPECIFIC HEAT; THERMAL CONDUCTIVITY; THERMOELECTRIC MATERIALS; NEUTRON DIFFRACTION; X-RAY DIFFRACTION

Citation Formats

Chakoumakos, B.C., Mandrus, D.G., Sales, B.C., and Sharp, J.W. Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters. United States: N. p., 1999. Web.
Chakoumakos, B.C., Mandrus, D.G., Sales, B.C., & Sharp, J.W. Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters. United States.
Chakoumakos, B.C., Mandrus, D.G., Sales, B.C., and Sharp, J.W. Sun . "Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters". United States. https://www.osti.gov/servlets/purl/14357.
@article{osti_14357,
title = {Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters},
author = {Chakoumakos, B.C. and Mandrus, D.G. and Sales, B.C. and Sharp, J.W.},
abstractNote = {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. Neutron data and X-ray crystallography data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1999},
month = {8}
}

Conference:
Other availability
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