Computer simulation of the structure and properties of non-crystalline oxides

Belashchenko, D. K.

doi:10.1070/rc1997v066n09abeh000236

Cited by 67 publications

(47 citation statements)

References 134 publications

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“…The bond length of Si-O, Ti-O, Ca-O and O-O, corresponding to the first peaks of the PDFs, which were paid more attention to by investigators, are 1.6, 1.9, 2.3 and 2.6 Å, respectively. The bond length of Si-O, Ca-O and O-O are in accordance with previous results although in different slag systems, 17,18,22) but the value of Ti-O was rarely reported in slag system to the authors' knowledge. All of the values are listed in Table 3.…”

Section: Pair Distribution Function and Coordinationsupporting

confidence: 81%

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Zhang

Bai

et al. 2013

ISIJ Int.

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The change of structure in the ternary system CaO-SiO2-TiO2 with TiO2 varying from 0 to 25% mole fraction at a fixed basicity of 0.8 was investigated by means of molecular dynamics simulation. The present simulation demonstrates that most Si is coordinated with 4 O within a tetrahedron while the majority of Ti with 6 O in an octahedron. With the addition of TiO2, the coordination number for Si (CNSi-O) changes from 4.12 to 4.03, while the CNTi-O varies from 5.83 to 5.52. The fraction of bridging oxygen (Si-O-Si) decreases resulting in the depolymerization of silicate structure and the Si-O-Ca is gradually replaced by Si-O-Ti with increasing TiO2 fraction. Two [TiO6] octahedrons are connected by two ways with the angles of Ti-O-Ti equaling to 100° and 140°, and the fraction of them are almost the same for sample with 10 mol-% TiO2 addition. The variation of network connectivity Q n of Si also agrees with the above conclusion. Thus, TiO2 is regarded as basic oxide which acts as modifier in this ternary system in terms of its structure within this system.

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Section: Pair Distribution Function and Coordinationsupporting

confidence: 81%

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Zhang

Bai

et al. 2013

ISIJ Int.

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“…The values of Si-O, Al-O, Ti-O and Ca-O are 1.6, 1.75, 1.9 and 2.3 Å, respectively. The bond length of Si-O, Al-O, Ti-O and Ca-O are in accordance with previous results although in different slag systems, 24,25,29,31) indicating that the strong stability of shortrange order less than 6 Å despite of different systems. The combining capacity between cations and O 2-were also presented by comparing the bond length and it can be obviously seen that the rank of stability is Si-O > Al-O > Ti-O > Ca-O, which is opposite to the rank of their lengths.…”

Section: Pair Distribution Function and Coordinationsupporting

confidence: 80%

“…23,[27][28][29][30] The BMH interatomic potentials function, composed of coulombic interaction, repulsion interaction and vander Waals force, was shown as follows,…”

Section: Simulation Methodsmentioning

confidence: 99%

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Zhang

Peng

et al. 2014

ISIJ Int.

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“…Belashchenko 4) reported the various structural properties of non-crystalline oxide systems by the MD calculation, and these results of calculation are in good agreement with experimentally measured results. Belonoshko et al 5,6) have successfully assessed the thermodynamic and structural properties for silica and magnesium silicates at various temperatures and pressures by using transferable pairwise interatomic potential model.…”

Section: Introductionsupporting

confidence: 74%

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

Seo

Tsukihashi

2005

Mater. Trans.

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Molecular dynamics (MD) simulation has been widely used as a very useful method for the calculation of thermodynamic, structural and transport properties for the molten slags and fluxes at high temperatures. In this study, MD simulation using the Born-Mayer-Huggins type pairwise potential with partial ionic charges has been used to calculate the thermodynamic, structural and transport properties for the FeO-SiO 2 system. The calculated structural properties such as pair distribution functions and fractions of bonding types of oxygen (bridging, non-bridging and free oxygen) with silicon atoms in FeO-SiO 2 melts were in good agreement with previously measured and estimated results, and also the self-diffusion coefficients of iron, silicon and oxygen have been calculated at various temperatures and compositions. The enthalpy, entropy and Gibbs energy of mixing for the FeO-SiO 2 system were calculated based on the thermodynamic and structural parameters obtained from MD simulation. The phase diagram for the FeO-SiO 2 system estimated by calculated Gibbs energy of mixing shows good agreement with observed result in the range from pure iron to fayalite, and the liquid-liquid immiscibility region in the FeO-SiO 2 system has also been assessed by MD calculation.

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Computer simulation of the structure and properties of non-crystalline oxides

Cited by 67 publications

References 134 publications

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

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

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Computer simulation of the structure and properties of non-crystalline oxides

Cited by 67 publications

References 134 publications

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

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

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