A Structural Electrical Conductivity Model for Oxide Melts

Thibodeau, Eric; Jung, In‐Ho

doi:10.1007/s11663-015-0458-z

Cited by 24 publications

(16 citation statements)

References 41 publications

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“…The model can successfully explain the conductivity for the CaO-MgO-MnO-PbO-Al 2 O 3 -SiO 2 slag and for melts with limited amount of FeO and Fe 2 O 3 . [54,55] The molar volume database and electrical conductivity database for molten slags are not available yet in the FactSage software package.…”

Section: Physical Property Models and Databasesmentioning

confidence: 99%

Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation

Jung

Ende

2020

Metall Mater Trans B

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132

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IN-HO JUNG and MARIE-ALINE VAN ENDEThe CALPHAD-type computational thermodynamic databases have been developed since 1970. Several commercial computational thermodynamic software equipped with comprehensive and accurate thermodynamic databases and fast Gibbs energy minimization routine are widely used in the design of new materials and the optimization of materials processing. In this study, the FactSage software, which is the most frequently accessed software in high temperature materials processing, is briefly overviewed. The current databases and on-going directions of the thermodynamic database development are discussed. Application examples of FactSage thermodynamics databases to steel processing from the iron ore sintering process to the final metallic coating process are presented. Lastly, the most recent and future application of the FactSage thermodynamic databases to virtual steelmaking process simulations for the so-called industry 4.0 (smart factory) is highlighted.

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Section: Physical Property Models and Databasesmentioning

confidence: 99%

Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation

Jung

Ende

2020

Metall Mater Trans B

Self Cite

132

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“…Although recent researchers have compared their results with a partial selection of previous efforts, the last complete review of Al 2 O 3 (l) conductivity is that of Shpil'rain et al 60 More recent reviews, e.g., 67 have omitted without justification contributions from the aerodynamic levitation method. 21,61,62 Thus, an updated review of Al 2 O 3 (l) conductivity is prudent.…”

Section: Appendix Cmentioning

confidence: 99%

Electrochemical Study of a Pendant Molten Alumina Droplet and Its Application for Thermodynamic Property Measurements of Al-Ir

Nakanishi

Allanore

2017

J. Electrochem. Soc.

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Limited knowledge of the thermodynamic and transport properties of refractory materials in the liquid state remains a key challenge limiting their application. Using alternating current (AC) and direct current (DC) techniques, the electrochemical kinetics of oxygen evolution and metal deposition was investigated in a pendant droplet of molten alumina (Al 2 O 3 ) with three iridium (Ir) electrodes in a thermal imaging furnace. For the first time, the direct electrolytic decomposition of molten Al 2 O 3 to oxygen gas and aluminum ( Structural materials developed for lasers, nuclear, aerospace or materials processing are required to sustain high temperature, and therefore often rely on solid refractory materials, e.g. iridium-based superalloys exhibiting exceptional corrosion and creep resistance.

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“…The predicted temperature dependence of the ionic conductivity of molten Al 2 O 3 follows a linear Arrhenius behavior, i.e., σ ∝ e – E a / RT , with an activation energy of E a = 153.7 kJ mol –1 , as determined from EMD-1. The ionic conductivity of molten Al 2 O 3 is relatively small in comparison that observed for simple oxides such as MgO, CaO, or MnO; it can differ by at least 1 order of magnitude. This large gap is clearly due to differences in the local structure of the liquid: simple molten oxides consist of fully dissociated ions, whereas molten alumina O 2 – and Al 3 + form structural complexes that would drastically decrease the ion’s mobility.…”

Section: Resultsmentioning

confidence: 84%

Study of the Partial Charge Transport Properties in the Molten Alumina via Molecular Dynamics

et al. 2019

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Knowing the charge-transport properties of molten oxides is essential for industrial applications, particularly when attempting to control the energy required to separate a metal from its ore concentrate. Nowadays, in the context of a drastic increase of computational resources, research in industrial process simulation and their optimization is gaining popularity. Such simulations require accurate data as input for properties in a wide range of compositions, temperatures, and mechanical stresses. Unfortunately, due to their high melting points, we observe a severe lack of (reproducible) experimental data for many of the molten oxides. An alternative consists in using molecular dynamic simulations employing nonempirical force fields to predict the charge-transport properties of molten oxides and thus alleviate the lack of experimental data. Here, we study molten alumina using two polarizable force fields, with different levels of sophistication, parameterized on electronic structure calculations only. After validating the models against the experimental sets of density and electrical conductivity, we are able to determine the various ionic contributions to the overall charge transport in a wide range of temperatures.

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A Structural Electrical Conductivity Model for Oxide Melts

Cited by 24 publications

References 41 publications

Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation

Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation

Electrochemical Study of a Pendant Molten Alumina Droplet and Its Application for Thermodynamic Property Measurements of Al-Ir

Study of the Partial Charge Transport Properties in the Molten Alumina via Molecular Dynamics

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