Thermodynamic and Structural Properties for the FeO&amp;ndash;SiO&lt;SUB&gt;2&lt;/SUB&gt; System by using Molecular Dynamics Calculation

Seo, Won-Gap; Tsukihashi, Fumitaka

doi:10.2320/matertrans.46.1240

Cited by 23 publications

(12 citation statements)

References 26 publications

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“…Also values of 4.5 (Sun et al 26 ) and 4.7 (Guillot et al 27 ) have been predicted using classical MD simulations. Classical MD calculations of molten FeO by Seo et al 28 predict n FeO = 4.2, and are able to reproduce transport properties of the FeO-SiO 2 system, although the model density is significantly lower than experiments would suggest 29 . To explore this further, we have carried out a series of classical MD simulations of molten FeO using seven published inter-atomic pair potential sets (see Table 2 and Supplementary Table S1 and Figs.…”

Section: Discussionmentioning

confidence: 94%

“…Classical molecular dynamics (MD) simulations with 0% Fe 3+ were performed using the DL_POLY package 41 on a system containing ∼6000 atoms. Several published potentials 27,28,[42][43][44][45] were tested. The results of Monte Carlo simulations under the EPSR reference potentials were used as starting configurations for the MD simulations, which were conducted either in the canonical (NVT) or the isothermal-isobaric (NPT) ensemble, using a Hoover-Nose thermostat or thermostat-barostat, at P = 1 atm and various temperatures.…”

Section: Atomistic Modelingmentioning

confidence: 99%

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Redox-structure dependence of molten iron oxides

et al. 2020

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The atomic structural arrangements of liquid iron oxides affect the thermophysical and thermodynamic properties associated with the steelmaking process and magma flows. Here, the structures of stable and supercooled iron oxide melts have been investigated as a function of oxygen fugacity and temperature, using x-ray diffraction and aerodynamic levitation with laser heating. Total x-ray structure factors and their corresponding pair distribution functions were measured for temperatures ranging from 1973 K in the stable melt, to 1573 K in the deeply supercooled liquid region, over a wide range of oxygen partial pressures. Empirical potential structure refinement yields average Fe–O coordination numbers ranging from ~4.5 to ~5 over the region FeO to Fe2O3, significantly lower than most existing reports. Ferric iron is dominated by FeO4, FeO5 and FeO6 units in the oxygen rich melt. For ferrous iron under reducing conditions FeO4 and FeO5 units dominate, in stark contrast to crystalline FeO.

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Section: Discussionmentioning

confidence: 94%

Section: Atomistic Modelingmentioning

confidence: 99%

Redox-structure dependence of molten iron oxides

et al. 2020

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“…The Born-Mayer-Huggins (BMH) potential, which has been successfully used to describe the interactions between ions of ferrosilicate melts and glasses, 14,19,20) was applied to simulate the FSV system. This ionic potential consists of the long-range Coulomb, the short-range repulsive and van der Waals (attractive dipole-dipole) interactions.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…[13][14][15][16][17][18] Meanwhile, molecular dynamics (MD) simulation, as a approach complementary to experimental techniques, has also been applied to investigate the structure and properties of ferrosilicate systems. 14,19,20) Both experimental and simulation work have suggested that SiO 4 tetrahedron is the fundamental building block for silicates, while the structural behavior of Fe 2 + is still debated. Fe 2 + adopts 4-, 5-or 6-fold coordination were found in silicate melts and glasses under different silicate composition, temperature, pressure and f O 2 .…”

Section: Introductionmentioning

confidence: 99%

Structural Characterization of FeO–SiO2–V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

et al. 2016

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The structure of FeO-SiO 2 -V 2 O 3 slags with compositions of (1-x)(1.5FeO·SiO 2 )·xV 2 O 3 (x = 0-20% mole fraction) was investigated in the molten and quenched states by using molecular dynamics (MD) simulations and Fourier transform infrared (FT-IR) spectroscopy. An empirical potential for the multi-component system has been developed in this work for performing MD simulations. The local atomic structures and the micro-heterogeneity in the molten slag have been systematically investigated using MD simulations. The bond length of V-O varies from 1.92 to 1.96 Å and the averaged coordination number of V (CN V-O ) increases from 4.50 to 4.96 with the addition of V 2 O 3 . The simulation results revealed that the average Si-O-Si bond angle and the degree of polymerization both decrease with increasing amount of V 2 O 3 , implying that V 2 O 3 may behave as a network-modifying basic oxide in the FeO-SiO 2 -V 2 O 3 system. This was further confirmed by the FT-IR spectrum analysis, which shows that the silicate network dissociates with the presence of V 2 O 3 .

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“…The increase of Q 2 is much lower than Q 0 . The mechanism can be explained by following reactions

{2 Fe}^{2+} + Si {normalO}_{4}^{4 -} true(Q^{0} true) {= {({F e}_{2} {S i O}_{4})}_{associte}}_{}

{2 Si}_{2} {normalO}_{7}^{6 -} true(Q^{1} true) = {normalS normali}_{3} O_{10}^{8 -} ({normalQ}^{2}) + Si {normalO}_{4}^{4 -} ({normalQ}^{0})

…”

Section: Resultsmentioning

confidence: 99%

Effect of TiO₂ and FeO on the Viscosity and Structure of Blast Furnace Primary Slags

Jiao

Zhang

Wang

et al. 2016

steel research int.

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The effects of TiO2 and FeO on the viscosities of CaO–MgO–Al2O3–SiO2–TiO2‐FeO slag are investigated by the rotating cylinder method. The structural characterization of the quenched samples are also studied by Fourier transform infra‐red and Raman spectroscopy. Experimental results show that viscosity decreases with increasing TiO2 or FeO, while keeping the basicity and contents of other components constant. Both, Fourier transform infra‐red and Raman spectroscopy results show that there are no significant change of the asymmetric stretching vibration bands for [AlO4] tetrahedra among the slags and there is no Q3 in the slags. It is concluded that both TiO2 and FeO in the slags behave as basic oxides, which break the silicate network in the slag and reduce the slag viscosity. The Raman spectroscopy results show that the Q2 in slag increases with increasing FeO and decreasing TiO2. The polymerization degree of silicates decreases with decreasing Ti–O–Si or Ti–O–Ti stretch vibration and increasing O–Ti–O or O–(Si, Ti)–O stretch vibration, which make the slag viscosity decrease.

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Thermodynamic and Structural Properties for the FeO–SiO<SUB>2</SUB> System by using Molecular Dynamics Calculation

Cited by 23 publications

References 26 publications

Redox-structure dependence of molten iron oxides

Redox-structure dependence of molten iron oxides

Structural Characterization of FeO–SiO<sub>2</sub>–V<sub>2</sub>O<sub>3</sub> Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

Effect of TiO₂ and FeO on the Viscosity and Structure of Blast Furnace Primary Slags

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Thermodynamic and Structural Properties for the FeO&ndash;SiO<SUB>2</SUB> System by using Molecular Dynamics Calculation

Cited by 23 publications

References 26 publications

Redox-structure dependence of molten iron oxides

Redox-structure dependence of molten iron oxides

Structural Characterization of FeO–SiO<sub>2</sub>–V<sub>2</sub>O<sub>3</sub> Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

Effect of TiO2 and FeO on the Viscosity and Structure of Blast Furnace Primary Slags

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Product

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Thermodynamic and Structural Properties for the FeO–SiO<SUB>2</SUB> System by using Molecular Dynamics Calculation

Effect of TiO₂ and FeO on the Viscosity and Structure of Blast Furnace Primary Slags