Local order and thermal conductivity in yttria-stabilized zirconia. I. Microstructural investigations using neutron diffuse scattering and atomic-scale simulations

Journal Article · Thu Sep 01 00:00:00 EDT 2005 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.72.104117· OSTI ID:20719519

Fevre, Mathieu; Finel, Alphonse; Caudron, Rene ^[1]

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1. Laboratoire d'Etude des Microstructures, ONERA, BP72, 29, Avenue de la Division Leclerc, 92322 CHATILLON Cedex (France)

This paper is the first of a couple of papers intended to study the lattice thermal conductivity of yttria-stabilized zirconia. It is dedicated to the microstructural aspects. The out-of-equilibrium local order of the single crystal samples was characterized through neutron diffuse scattering. A Monte Carlo code was developed in order to simulate the state of the samples. This code uses position-dependent potentials found in literature. The reliability of the simulated microstructure is then evaluated by comparison with our neutron measurements. The kinetics aspects were treated through the characterization of the local order associated with the tetragonal phase which develops for different heat treatments near 10 mol % Y{sub 2}O{sub 3}. The short-range order is interpreted as an incipient ordering of the tetragonal type below 10 mol % Y{sub 2}O{sub 3}, and of the {delta} phase type for higher defect concentrations. The Monte Carlo configurations are used as starting configurations for the companion paper, dedicated to simulations of the lattice thermal conductivity by a nonequilibrium molecular dynamics approach.

• OSTI ID: 20719519
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 72, Issue 10; Other Information: DOI: 10.1103/PhysRevB.72.104117; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
DIFFUSE SCATTERING
HEAT TREATMENTS
MICROSTRUCTURE
MOLECULAR DYNAMICS METHOD
MONOCRYSTALS
MONTE CARLO METHOD
NEUTRON DIFFRACTION
NEUTRONS
POTENTIALS
RELIABILITY
THERMAL CONDUCTIVITY
YTTRIUM OXIDES
ZIRCONIUM OXIDES