Effect of Grain Boundaries on the Lattice Thermal Transport Properties of Insulating Materials: A Predictive Model

Gheribi, Aïmen E.; Chartrand, Patrice

doi:10.1111/jace.13338

Cited by 22 publications

(16 citation statements)

References 64 publications

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“…To alleviate this lack data, we have developed, for electrically insulating material and semiconductors, a generalized self consistent method [8][9][10][11][12] to predict the Gibbs free energy of solids from 0 K up to the melting temperature and the thermal conductivity from room temperature up to the melting point. The method combines the quasi-harmonic approximation for the density of the lattice vibration energy and from anharmonic Umklapp processes (U-process) for the phonon-phonon scattering at high temperature, approximately above one third of the Debye temperature.…”

Section: Introductionmentioning

confidence: 99%

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Thermal conductivity of the side ledge in aluminium electrolysis cells: compounds as a function of temperature and grain size

Gheribi¹,

Chartrand²

2016

Preprint

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In aluminium electrolysis cells, a ledge of frozen electrolyte is formed, attached to the sides of the cell. The control of the side ledge thickness is essential in ensuring a reasonable lifetime for the cells. Numerical modelling of the side ledge thickness requires an accurate knowledge of the thermal transport properties as a function of temperature. Unfortunately, there is a considerable lack of experimental data for the large majority of the phases constituting the side ledge. The aim of this work is to provide, for each phase possibly present in the side ledge, a formulation of the thermal conductivity as a function of both temperature and size. To achieve this, we consider reliable physical models linking the density of the lattice vibration energy and the phonon mean free path to key parameters: the high temperature limit of the Debye temperature and the Güneisen constant. These model parameters can be obtained by simultaneous fitting of (i) the heat capacity, (ii) the thermal expansion tensor coefficient and (iii) the adiabatic elastic constants, on relevant physical models. Where data is missing, first principles (ab initio) calculations are utilised to determine directly the model parameters. For compounds for which data is available, the model's predictions are found to be in very good agreement with the reported experimental data.

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Section: Introductionmentioning

confidence: 99%

“…In case of severe lack of data, i.e. if no reliable data is available for heat capacity, the model's parameters can be calculated, with an appreciable accuracy, using Density Functional Theory (DFT) (ab initio) with suitable pseudopotential [7,[11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Thermal conductivity of the side ledge in aluminium electrolysis cells: compounds as a function of temperature and grain size

Gheribi¹,

Chartrand²

2016

Preprint

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“…As the nano‐crystalline YSZ sample does not fall into the above two categories, Gosh et al used the phonon‐hopping model developed for crystalline granular materials to describe the phonon transport. More recently, Gheribi et al used kinetic theory of gasses (KTG) and localized continuum model (LCM) to describe the phonon transport in zirconia. These models require knowledge of thermo‐physical parameters at each temperature, which is absent for YSZ.…”

Section: Resultsmentioning

confidence: 99%

Temperature‐dependent thermal conductivity of flexible yttria‐stabilized zirconia substrate via 3ω technique

Singh

Yarali

Shervin

et al. 2017

Physica Status Solidi (a)

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Thermal management in flexible electronic has proven to be challenging thereby limiting the development of flexible devices with high power densities. To truly enable the technological implementation of such devices, it is imperative to develop highly thermally conducting flexible substrates that are fully compatible with large‐scale fabrication. Here, we present the thermal conductivity of state‐of‐the‐art flexible yttria‐stabilized zirconia (YSZ) substrates measured using the 3ω technique, which is already commercially manufactured via roll‐to‐roll technique. We observe that increasing the grain size increases the thermal conductivity of the flexible 3 mol.% YSZ, while the flexibility and transparency of the sample are hardly affected by the grain size enlargement. We exhibit thermal conductivity values of up to 4.16 Wm−1 K−1 that is at least 4 times higher than state‐of‐the‐art polymeric flexible substrates. Phonon‐hopping model (PHM) for granular material was used to fit the measured thermal conductivity and accurately define the thermal transport mechanism. Our results show that through grain size optimization, YSZ flexible substrates can be realized as flexible substrates, that pave new avenues for future novel application in flexible electronics through the utilization of both their ceramic structural flexibility and high heat dissipating capability.

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“…This degradation is proportional to the number of grain–grain boundaries. Gheribi and Chartrand 22 proposed a rather simple but an accurate theoretical model predicting the thermal conductivity as a function of both temperature and average grain size. In particular, a characteristic average grain size ( d max ), above which the thermal transport properties can be considered identical to those of the corresponding single crystal, was formulated.…”

Section: Theoretical Modeling Of the Thermal Diffusivity As A Functiomentioning

confidence: 99%

“…This value depends on key physical parameters: θ D , γ, ν S , and n . Considering the parameters given in Table 1, this model 22 leads to d max ≈ 5 μm. The average grain size observed for this sample is larger than 30 μm.…”

Section: Theoretical Modeling Of the Thermal Diffusivity As A Functiomentioning

confidence: 99%

Experimental Determination of the Thermal Diffusivity of α-Cryolite up to 810 K and Comparison with First Principles Predictions

et al. 2017

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In aluminum electrolysis cells, a ledge of frozen electrolyte is formed on the sides. Controlling the side ledge thickness (a few centimeters) is essential to maintain a reasonable life span of the electrolysis cell, as the ledge acts as a protective layer against chemical attacks from the electrolyte bath used to dissolve alumina. The numerical modeling of the side ledge thickness, by using, for example, finite element analysis, requires some input data on the thermal transport properties of the side ledge. Unfortunately, there is a severe lack of experimental data, in particular, for the main constituent of the side ledge, the cryolite (Na 3 AlF 6 ). The aim of this study is twofold. First, the thermal transport properties of cryolite, not available in the literature, were measured experimentally. Second, the experimental data were compared with previous theoretical predictions based on first principle calculations. This was carried out to evaluate the capability of first principle methods in predicting the thermal transport properties of complex insulating materials. The thermal diffusivity of a porous synthetic cryolite sample containing 0.9 wt % of alumina was measured over a wide range of temperature (473–810 K), using the monotone heating method. Because of limited computational resources, the first principle method can be used only to determine the thermal properties of single crystals. The dependence of thermal diffusivity of the Na 3 AlF 6 + 0.9 wt % Al 2 O 3 mixture on the microstructural parameters is discussed. A simple analytical function describing both thermal diffusivity and thermal conductivity of cryolite as a function of temperature is proposed.

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Effect of Grain Boundaries on the Lattice Thermal Transport Properties of Insulating Materials: A Predictive Model

Cited by 22 publications

References 64 publications

Thermal conductivity of the side ledge in aluminium electrolysis cells: compounds as a function of temperature and grain size

Thermal conductivity of the side ledge in aluminium electrolysis cells: compounds as a function of temperature and grain size

Temperature‐dependent thermal conductivity of flexible yttria‐stabilized zirconia substrate via 3ω technique

Experimental Determination of the Thermal Diffusivity of α-Cryolite up to 810 K and Comparison with First Principles Predictions

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