Numerical simulation of effects of cusp magnetic field on oxygen concentration of 300 mm CZ-Si

Wang, Yongtao; Xu, Wangying; Dai, Xiaolin; Xiao, Qingnong; Shujun, Deng; Zhirui, Yan; Zhou, Qing

doi:10.1007/s12598-012-0546-z

Cited by 5 publications

(3 citation statements)

References 11 publications

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“…The melting point of alumina, the raw material for its production, is 2054℃,while that of aluminum is 660℃ [1] . Since the melting point of the mixture of cryolite and alumina will be lower than that of pure alumina after melting, most current aluminum production methods are cryolite-alumina molten salt electrolysis [2] . However, with the emphasis on energy saving and emission reduction, more and more attention has been paid to the research of low-temperature electrolysis.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K3AlF6-Na3AlF6-AlF3 Molten Salt System

Zhou¹,

Zhang²,

Zeng³

et al. 2023

Preprint

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The analysis of high-temperature physicochemical properties of theK3AlF6-Na3AlF6-AlF3 molten salt system is crucial for practical production of electrolytic aluminum. In this paper, the physicochemical properties of the K3AlF6-Na3AlF6-AlF3 molten salt electrolyte system at 1173 K and standard atmospheric pressure were simulated using molecular dynamics calculations. The effects of Zr、B、C、W、Ti、Hf、Nb、and Ta on the radial distribution function, coordination number, viscosity and conductivity of the electrolyte system are discussed in detail. The simulation results show that the coordination number between Al-F and the conductivity is decreasing as the content of B2- increases. And the coordination number between Al-F and the viscosity is decreasing as the content of Zr4+ increases. With the addition of impurity elements such as C, W, Ti, Hf, Nb, and Ta, the data show that C has no significant effect on this electrolyte system, while the presence of W will decrease the coordination number between Al-F in the system. The presence of Ti, Hf, Nb, and Ta may intensify the decomposition reaction between one of the Al-F ligands, which increases the coordination number between Al-F and the number of ions in the electrolyte. This work provides theoretical support for the subsequent study of inert anodes containing Zr, B, Ti, Hf, Nb, and Ta.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K3AlF6-Na3AlF6-AlF3 Molten Salt System

Zhou¹,

Zhang²,

Zeng³

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…The melting point of alumina, the raw material for its production, is 2054℃, while that of aluminum is 660℃ [1]. Since the melting point of the mixture of cryolite and alumina will be lower than that of pure alumina after melting, most current aluminum production methods are cryolite-alumina molten salt electrolysis [2]. In recent decades, there has been an ever-increasing focus on the study of low temperature electrolysis due to the increasing emphasis on improving energy efficiency and reducing emissions.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K₃AlF₆-Na₃AlF₆-AlF₃ Molten Salt System

Zhou,

Zhang,

Zeng

et al. 2023

J. Phys.: Conf. Ser.

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The criticality of the physicochemical properties of the K3AlF6-Na3AlF6-AlF3 molten salt system to electrolytic aluminum production is a topic of great interest. In this study, molecular dynamics simulations were conducted to investigate the impact of Zr, B, C, W, Ti, Hf, Nb, and Ta on various properties including the radial distribution function, coordination number, viscosity, and conductivity of the 23.4K3AlF6-54.6Na3AlF6-22AlF3 molten salt electrolyte under conditions of 1173 K and standard atmospheric pressure. Significant and noteworthy discoveries were yielded by the simulations. A decrease in the coordination between Al-F and conductivity was brought about by the inclusion of B2-. Likewise, higher Zr4+ content resulted in a decrease in the coordination number between Al-F and viscosity. The impact of carbon was insignificant, while the presence of tungsten reduced the coordination number between Al-F. On the other hand, titanium, hafnium, niobium, and tantalum facilitated the decomposition of Al-F ligands, leading to an increased coordination between Al-F and the ions in the electrolyte. These findings provide valuable insights for future investigations on inert anodes containing Zr, B, Ti, Hf, Nb, and Ta. By understanding the effects of these elements on the physicochemical properties of the molten salt electrolyte, this work lays a solid foundation for further research in the field.

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“…Using magnetron sputtering technique, Cr/Cr2N film was prepared on the depleted uranium surface, which was found to increase the corrosion potential [2]. The electrochemical technology scanning electron microscope (SEM) and x-ray energy dispersive spectroscope (EDS) have also been applied to deposit titanium on depleted uranium surface, and it turns out that titanium coating protects the depleted uranium effectively [3]. Ti-Nb-Ni alloy films on uranium surface were also found to exhibit excellent corrosion resistance [4].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of oxygen adsorption and diffusion on the UN(001) surface

Nie

et al. 2015

Phys. Scr.

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First-principles calculations have been performed to study the interaction of oxygen with UN (001) surface. The molecule oxygen was found to dissociate spontaneously on all considered adsorption sites on the surface. Atomic oxygen (O) preferred to adsorb on a hollow site or the top of uranium ions, which were energetically degenerate. Adsorption on top of nitrogen (N) ion was found to be unstable which may be attributed to the repulsion of negatively charged O with the N anions. In comparison with those on α-U(001)surface at the same coverage, the adsorption of O on UN(001) surface was found to be less stable, being about 0.7 eV higher in adsorption energy. The diffusion barrier for O on the surface was found to be ∼0.5 eV, similar to those of α-U(001) surface. The penetration of O into the substrate was difficult with a high barrier of 2.86 eV. Analysis on the density of states (DOS) has shown that the adsorbed oxygen has strong chemical interaction with surface ions, characterized by the hybridization of O 2p states with N 2p and U 6d, U 5f states.

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Numerical simulation of effects of cusp magnetic field on oxygen concentration of 300 mm CZ-Si

Cited by 5 publications

References 11 publications

Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K<sub>3</sub>AlF<sub>6</sub>-Na<sub>3</sub>AlF<sub>6</sub>-AlF<sub>3</sub> Molten Salt System

Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K<sub>3</sub>AlF<sub>6</sub>-Na<sub>3</sub>AlF<sub>6</sub>-AlF<sub>3</sub> Molten Salt System

Molecular Dynamics Simulation of the Effect of Zr, B, C, W, Ti, Hf, Nb, and Ta Elements on the K₃AlF₆-Na₃AlF₆-AlF₃ Molten Salt System

First-principles study of oxygen adsorption and diffusion on the UN(001) surface

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