Structural and transport properties of FeO-TiO 2 system through molecular dynamics simulations

Hong, Fan; Chen, Dengfu; Liu, Peng; Huang, Yunwei; Long, Mujun; Liu, Tao

doi:10.1016/j.jnoncrysol.2018.04.027

Cited by 30 publications

(13 citation statements)

References 44 publications

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“…As shown in Fig. 9, two distinctive broad peaks are centred at 95° and 130° in the Ti–O–Ti BAD, representing the edge-sharing and corner-sharing bond angles, respectively 27,32 . Following the Gaussian deconvolution of the obtained Ti–O–Ti BAD peaks, the relative fractions of edge-sharing and corner-sharing structural units were determined based on the peak area ratios.…”

Section: Resultsmentioning

confidence: 97%

“…Following Einstein’s relations for diffusivity, the value of D for each species can be calculated based on the obtained MSD as expressed in Eq. (2) 23–27 .…”

Section: Resultsmentioning

confidence: 99%

“…Finally, viscosity ( η ) can be calculated from the relationship between η and D by the Stokes–Einstein equation given in Eq. (3) 25,27 :where k is Boltzmann’s constant, T is absolute temperature ( K ), and λ is the jumping distance (Å) during diffusion. In the present calculation, the jumping distance was set as the diameter of oxygen (2.8 Å) 27 .…”

Section: Resultsmentioning

confidence: 99%

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Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process

Kim

Park

2019

Sci Rep

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Along with the increasing demand for the TiO2 pigment, the ilmenite smelting process has also become significant because it can utilize both rock- and sand-type ilmenite. However, due to the high liquidus temperature of the TiO2 slag system, the smelting process is highly energy consuming. In the present study, the viscosity of molten ilmenite slag was estimated using molecular dynamic simulations at a high temperature to achieve an appropriate and efficient slag design. To verify the validity of the simulation technique, experimental measurements were performed in parallel and their results were compared. The effects of FeO and Na2O addition on viscosity of TiO2 slag were also investigated. The addition of Na2O as a flux enhanced the ilmenite smelting process by not only lowering the liquidus temperature but also slowing the drastic viscosity increase. Statistical information obtained from the molecular dynamic simulations revealed a three-dimensional TiO6 octahedral network structure. The relationship between viscosity and structural change with varying FeO and Na2O concentrations was explored considering the coordination number of Ti and various bonding types.

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Section: Resultsmentioning

confidence: 97%

“…Following Einstein’s relations for diffusivity, the value of D for each species can be calculated based on the obtained MSD as expressed in Eq. (2) 23–27 .…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process

Kim

Park

2019

Sci Rep

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“…where η is the viscosity of the melt in Pa•s, ∆H g m is the fusion heat per mole melt in J•mol −1 , V is the mole volume of the crystal in m 3 •mole −1 , and ∆T r = 1 − T r (T r = T/T m , T m is the melting temperature of a crystal in K).…”

Section: Mathematical Modelmentioning

confidence: 99%

“…Titanium dioxide is widely employed in the fields of coating, painting, paper, plastics, rubber, and ceramic because of its non-toxicity, opacity, whiteness and brightness [1][2][3]. Metallic titanium has various applications such as aviation, aerospace, biomedical, marine, and nuclear waste storage due to its high corrosion resistance, high specific strength, light weight, high melting point, and high chemical/heat stability [3][4][5]. A large amount of high-quality titanium-rich materials are increasing required due to the wider and wider application of titanium dioxide and metallic titanium.…”

Section: Introductionmentioning

confidence: 99%

Crystallization Behaviors of Anosovite and Silicate Crystals in High CaO and MgO Titanium Slag

Hong

Chen

Liu

et al. 2018

Metals

Self Cite

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Electric-furnace smelting has become the dominant process for the production of the titanium slag from ilmenite in China. The crystallization behaviors of anosovite and silicate crystals in the high CaO and MgO titanium slag were studied to insure smooth operation of the smelting process and the efficient separation of titanium slag and metallic iron. The crystallization behaviors were studied by a mathematical model established in this work. Results show that the crystallization order of anosovite and silicate crystals in high CaO and MgO titanium slag during cooling is: Al2TiO5 > Ti3O5 > MgTi2O5 > MgSiO3 > CaSiO3 > FeTi2O5 > Mn2SiO4 > Fe2SiO4. Al2TiO5 and Ti3O5 have higher crystallization priority and should be responsible for the sharp increase in viscosity of titanium slag during cooling. The total crystallization rates of anosovite and silicate crystals are mainly controlled by Al2TiO5 and MgSiO3, respectively. The mass ratio of Ti2O3/ΣTiO2 has a prominent influence on the total crystallization rate of anosovite crystals while the mass ratio of MgO/FeO has a slight influence on the total crystallization rate of anosovite crystals.

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First‐Principles Molecular Dynamics Study on Ionic Structure and Transport Properties of NaCl‐MgCl₂‐CaCl₂ Ternary Molten Salt System

Deng

Li²,

Jia

et al. 2023

Advcd Theory and Sims

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The carbochlorination in molten salt is an effective method for titanium extraction form low-grade titanium slag with a high calcium and magnesium content. However, in industrial practice, the fluidity of molten salt will gradually decrease with the increase of CaCl 2 content. It is important to elucidate the influencing mechanism of CaCl 2 content on the microstructure and diffusion properties of molten salt for the rational selection of a molten salt system and clean utilization of titanium slag. In this study, the densities of molten salt systems with different CaCl 2 contents are measured according to the Archimedes principle. Then, using the first-principles molecular dynamics (FPMD) method, the ionic structure and transport properties of NaCl-MgCl 2 -CaCl 2 ternary molten salt systems under different CaCl 2 contents are qualitatively and quantitatively described by determining the partial radial distribution functions (PRDF), coordination number (CN), angular distribution functions (ADF), and diffusion coefficient (DC). The results show that with the addition of CaCl 2 , Ca 2+ ion complexed with Cl − ion to form larger ionic clusters, which reduced the proportion of free Cl − ion and restricted the diffusion of Cl − ion.

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Structural and transport properties of FeO-TiO 2 system through molecular dynamics simulations

Cited by 30 publications

References 44 publications

Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process

Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process

Crystallization Behaviors of Anosovite and Silicate Crystals in High CaO and MgO Titanium Slag

First‐Principles Molecular Dynamics Study on Ionic Structure and Transport Properties of NaCl‐MgCl₂‐CaCl₂ Ternary Molten Salt System

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Structural and transport properties of FeO-TiO 2 system through molecular dynamics simulations

Cited by 30 publications

References 44 publications

Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process

Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process

Crystallization Behaviors of Anosovite and Silicate Crystals in High CaO and MgO Titanium Slag

First‐Principles Molecular Dynamics Study on Ionic Structure and Transport Properties of NaCl‐MgCl2‐CaCl2 Ternary Molten Salt System

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First‐Principles Molecular Dynamics Study on Ionic Structure and Transport Properties of NaCl‐MgCl₂‐CaCl₂ Ternary Molten Salt System