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

Fèvre, Mathieu; Finel, A.; Caudron, R.; Mévrel, R.

doi:10.1103/physrevb.72.104118

Cited by 30 publications

(17 citation statements)

References 16 publications

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“…Only few measurement techniques can be employed to study the required local environments or distortions and relaxations of the lattice. Techniques such as diffuse scattering [7,8], extended X-ray absorption fine structure (EXAFS) spectroscopy [9][10][11] conductivity relaxation measurements [12,13], nuclear magnetic resonance (NMR) spectroscopy [14,15], quasi-elastic light scattering [12,16], europium fluorescence spectroscopy [17,18] or tracer diffusion experiments [19,20] have been employed but the yielded data are not sufficient and difficult to interpret, particularly at high temperatures. It is for these reasons that computer modelling has become a popular way to understand the disorder associated with fast ionic conductors [21].…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: The Effect of the Dopant Distribution

et al. 2011

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The effect of the dopant distribution on the oxygen diffusion in doped fluorites typically used for solid oxide fuel cells electrolyte applications has been analysed by using molecular dynamics simulations. The oxygen mass transport in both yttria‐stabilized zirconia (YSZ) and gadolinia‐doped ceria has been studied and compared in the range of temperatures between 1,159 and 1,959 K. A new methodology based on the analysis of local environments is used to describe the diffusion process at an atomic scale. Preferred vacancy migration pathways, most suitable conduction models, energy landscapes and jump efficiency have been detailed for each material. Finally, a particular case of non‐random distribution of dopants in YSZ is presented in order to quantitatively evaluate the effect of the dopant pattern on the mass transport properties and the potential of the methodology developed here for understanding and foreseeing real configurations at the nanoscale.

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Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: The Effect of the Dopant Distribution

et al. 2011

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“…Similar work has been carried out by Fabris et al [4]. Fevre et al have investigated the thermal conductivity of YSZ using both Monte Carlo [5] and molecular dynamics [6] techniques. Krishnamurthy et al have performed kinetic Monte Carlo (kMC) simulations of oxygen diffusion in YSZ [7] and similar compounds [8], and have produced diffusivities and diffusivity concentration dependence in reasonable agreement with experiment.…”

Section: Introductionmentioning

confidence: 71%

Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

Good

2011

MRS Proc.

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Yttria-stabilized zirconia's high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present. INTRODUCTIONZirconia-based materials, and yttria-stabilized zirconia (YSZ) in particular, are of interest for a variety of technological applications. Pure zirconia exists in a monoclinic structure below about 1100C, with a tetragonal phase stable above that temperature to about 2300C, and a cubic phase stable from there to the melting point [1]. These phase transitions limit the suitability of zirconia for high-temperature applications, particular those that involve frequent thermal cycling.

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“…In this case, the experimental exponent of 0.86 coupled to Meyer's index 1.813 is used to calculate the exponent q by applying Eq. (13). The calculation gives q equal to 0.94 close to 1 thus revealing a cracking mode connecting to a Palmqvist mode.…”

Section: Al 2 O 3 -3tio 2 Coatingmentioning

confidence: 94%

“…Al2O3-3TiO2 ZrO2-8Y2O3 Table 4 Values of Meyer's index n, theoretical and experimental slopes of the crack lengths, c and l, versus the load P in bi-logarithmic coordinates, values of the exponent q deduced from the comparison of the experimental slope and the exponent of relation (13) for the TiO2, Al2O3-3TiO2 and ZrO2-8Y2O3 ceramic oxide coatings. …”

Section: Tio2mentioning

confidence: 99%

Vickers Indentation Fracture (VIF) modeling to analyze multi-cracking toughness of titania, alumina and zirconia plasma sprayed coatings

Chicot¹,

Duarte²,

Tricoteaux³

et al. 2009

Materials Science and Engineering: A

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

Cited by 30 publications

References 16 publications

A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: The Effect of the Dopant Distribution

A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: The Effect of the Dopant Distribution

Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

Vickers Indentation Fracture (VIF) modeling to analyze multi-cracking toughness of titania, alumina and zirconia plasma sprayed coatings

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