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Title: Atomic displacement parameters and the lattice thermal conductivity of clathrate-like thermoelectric compounds

Abstract

A new structure-property relationship links atomic displacement parameters (ADP) 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. X-ray crystallography data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials.

Authors:
; ;  [1];  [2]
  1. (Oak Ridge National Lab., TN (United States). Solid State Div.)
  2. (Marlow Industries, Dallas, TX (United States). Research and Development Div.)
Publication Date:
Sponsoring Org.:
USDOE; USDOE, Washington, DC (United States)
OSTI Identifier:
6065296
DOE Contract Number:  
AC05-96OR22464
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 146:2; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ATOMIC DISPLACEMENTS; CLATHRATES; CRYSTAL STRUCTURE; SPECIFIC HEAT; TEMPERATURE DEPENDENCE; THEORETICAL DATA; THERMAL CONDUCTIVITY; THERMOELECTRIC MATERIALS; VALIDATION; DATA; INFORMATION; MATERIALS; NUMERICAL DATA; PHYSICAL PROPERTIES; PHYSICAL RADIATION EFFECTS; RADIATION EFFECTS; TESTING; THERMODYNAMIC PROPERTIES; 360602* - Other Materials- Structure & Phase Studies; 360606 - Other Materials- Physical Properties- (1992-)

Citation Formats

Sales, B.C., Chakoumakos, B.C., Mandrus, D., and Sharp, J.W. Atomic displacement parameters and the lattice thermal conductivity of clathrate-like thermoelectric compounds. United States: N. p., 1999. Web. doi:10.1006/jssc.1999.8354.
Sales, B.C., Chakoumakos, B.C., Mandrus, D., & Sharp, J.W. Atomic displacement parameters and the lattice thermal conductivity of clathrate-like thermoelectric compounds. United States. doi:10.1006/jssc.1999.8354.
Sales, B.C., Chakoumakos, B.C., Mandrus, D., and Sharp, J.W. Wed . "Atomic displacement parameters and the lattice thermal conductivity of clathrate-like thermoelectric compounds". United States. doi:10.1006/jssc.1999.8354.
@article{osti_6065296,
title = {Atomic displacement parameters and the lattice thermal conductivity of clathrate-like thermoelectric compounds},
author = {Sales, B.C. and Chakoumakos, B.C. and Mandrus, D. and Sharp, J.W.},
abstractNote = {A new structure-property relationship links atomic displacement parameters (ADP) 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. X-ray crystallography data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials.},
doi = {10.1006/jssc.1999.8354},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 146:2,
place = {United States},
year = {1999},
month = {9}
}