Abstract
An oxide scale formed on the surface of metal anodes is crucial for determining the overall quality of molten salt electrolysis (MSE), particularly for the durability of the anode materials. However, the material properties of oxide scales are yet to be revealed, particularly in ternary spinel oxide phases. Therefore, we investigate the mechanical and thermal properties of spinel oxides via first-principles calculations. The oxides are calculated using the models of normal (cubic) and inverse (orthorhombic) spinel compounds. The d-orbital exchange correlation potential of transition metal oxides is addressed using the generalized gradient approximation plus Hubbard U. The lattice constant, formation energy, cohesive energy, elastic modulus, Poisson’s ratio, universal anisotropy index, hardness, minimal thermal conductivity, and thermal expansion coefficient are calculated. Based on the calculated mechanical and thermal properties of the spinel compound, the Fe–Ni–Al inert anode is expected to be the most suitable oxide scale for MSE applications among the materials investigated in our study.
Highlights
The carbon anodes used in the primary metal (Mg, Al, and Ti) industry inevitably result in high energy consumption, severe air pollution, and other problems [1,2]
The molten salt electrolysis (MSE) method is advantageous, it requires the use of expensive noble metal (Ag, Pt, Pd, and Ir) anodes [7,8,9]
The purpose of this study is to investigate the thermal and mechanical properties of normal and inverse spinel compounds that inevitably form on an alloy-based inert anode
Summary
The carbon anodes used in the primary metal (Mg, Al, and Ti) industry inevitably result in high energy consumption, severe air pollution, and other problems [1,2]. The molten salt electrolysis (MSE) method is advantageous, it requires the use of expensive noble metal (Ag, Pt, Pd, and Ir) anodes [7,8,9]. In the initial stage of electrolysis, several types of oxides are formed as scales on the surface of the anode. These oxide scales protect the alloy anode against highly corrosive conditions [12,13]. Certain problems occur such as poor contact with molten salt, poor adhesion of the oxide scale, heterogeneous oxide scale growth, and formation of a thick oxide scale
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