Local order and thermal conductivity in yttria-stabilized zirconia. II. Numerical and experimental investigations of thermal conductivity

The thermal conductivity of yttria-stabilized zirconias has been determined numerically, by applying a nonequilibrium molecular dynamic calculation. Comparing random configurations and Monte Carlo configurations in which chemical correlations are taken into account, we have established that the shor...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005-09, Vol.72 (10), p.104118.1-104118.7, Article 104118
Main Authors: FEVRE, Mathieu, FINEL, Alphonse, CAUDRON, René, MEVREL, Rémy
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Condensed matter: structure, mechanical and thermal properties
CORRELATIONS
Exact sciences and technology
Inorganic compounds
MATERIALS SCIENCE
MOLECULAR DYNAMICS METHOD
MONTE CARLO METHOD
Nonelectronic thermal conduction and heat-pulse propagation in solids
thermal waves
PHONONS
Physics
RANDOMNESS
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
TEMPERATURE DEPENDENCE
THERMAL CONDUCTIVITY
Transport properties of condensed matter (nonelectronic)
UMKLAPP PROCESSES
YTTRIUM COMPOUNDS
ZIRCONIUM OXIDES
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Summary:The thermal conductivity of yttria-stabilized zirconias has been determined numerically, by applying a nonequilibrium molecular dynamic calculation. Comparing random configurations and Monte Carlo configurations in which chemical correlations are taken into account, we have established that the short range order developing in yttria-stabilized zirconia gives rise to an increase in lattice thermal conductivity for high dopant concentrations and temperatures below 800 K. At higher temperatures or for lower concentrations, the short range order does not influence the thermal conductivity. This conclusion is consistent with experiment. The results are discussed in relation with the various phonon scattering mechanisms.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.72.104118