Molecular dynamics study of the thermal behaviour of silica glass/melt and cristobalite

Yamahara, Keiji; Okazaki, Keiji; Kawamura, Katsuyuki

doi:10.1016/s0022-3093(01)00795-5

Cited by 52 publications

(61 citation statements)

References 21 publications

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“…Since the application of MD simulation for vitreous and molten silica by Woodcock et al 8) using simple pairwise potential model, various interatomic potential models such as two-body potential models (Born-Mayer-Huggins and Morse type) [1][2][3][4][5][6][7][8][9] and three-body potentials models (StringerWeber type) 10,11) with the formal charges or partial charges have been proposed for the more realistic simulation of the crystal, glass and liquid phases for the silica and silicate systems based on the covalent tetrahedral network struc-ture. The ionicity of Si-O bond of silica is about 50 % according to Pauling's electronegativity rule.…”

Section: Interatomic Potentialmentioning

confidence: 99%

Molecular Dynamics Simulation of the Thermodynamic and Structural Properties for the CaO-SiO2 System

Seo

Tsukihashi

2004

ISIJ International

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The thermodynamic, structural and transport properties for the CaO-SiO 2 system were calculated by molecular dynamics (MD) simulation using the pairwise potential model with partial ionic charges. The interatomic potential parameters were determined by fitting the physicochemical properties of calcium oxide and calcium silicates with experimentally measured results. The calculated structural properties such as the pair distribution functions and the fractions of bonding types (bridging, non-bridging and free oxygen) of oxygen with silicon atoms in CaO-SiO 2 melts were in good agreement with observed results, and also the self-diffusion coefficients of calcium, silicon and oxygen ions have been calculated at 1 873 K. The DH M , DS M and DG M for the CaO-SiO 2 system were calculated based on the thermodynamic and structural parameters obtained from MD simulation. The phase diagram for the CaO-SiO 2 system estimated by calculated Gibbs energy of mixing shows good agreement with observed result in the range above 50 mol% CaO and the liquid-liquid immiscibility region in the CaO-SiO 2 system have also been assessed by MD calculation.

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Section: Interatomic Potentialmentioning

confidence: 99%

Molecular Dynamics Simulation of the Thermodynamic and Structural Properties for the CaO-SiO2 System

Seo

Tsukihashi

2004

ISIJ International

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“…They ascribed the volume minimum to the creation of five-oxygen-coordinated silicon atoms. Yamahara et al [18] also reproduced the volume minimum using a pairwise additive potential. They ascribed the origin of the VT behavior to the densification associated with the formation of bridging oxygens during the cooling process and the rearrangement of the ring structure.…”

Section: Introductionmentioning

confidence: 98%

Molecular dynamics study of temperature dependence of volume of amorphous silica

Kuzuu

Yoshie

Tamai

et al. 2004

Journal of Non-Crystalline Solids

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“…It is speculated that the local density maximum appears at around 1820 K with an increase in temperature at ambient pressure. Several molecular dynamics (MD) simulations demonstrated the existence of the density maximum [8][9][10][11]. MD studies [8][9][10][11] also provided insight into its microscopic origin according to which the network structure of silica becomes a compact structure at the corresponding temperature.…”

Section: Introductionmentioning

confidence: 99%

“…Several molecular dynamics (MD) simulations demonstrated the existence of the density maximum [8][9][10][11]. MD studies [8][9][10][11] also provided insight into its microscopic origin according to which the network structure of silica becomes a compact structure at the corresponding temperature. In a further detailed analysis [23,24], the 'structon analysis' suggested that the expanded structural fragments in common with the ideal β-cristobalite started corrupting and disappearing around the density maximum point.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of liquid silica under high pressure

Takada¹,

Bell²,

Catlow³

2016

Journal of Non-Crystalline Solids

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Structural changes of liquid silica are investigated under high pressure by molecular dynamics simulation. It is well known that high-silica liquids display anomalous pressure-dependent behaviour in their diffusivities. The potential model, the so-called 'soft potential', is used, as it is expected to simulate the structural changes of silica at high temperature well. With increasing pressure, above the glass transition temperature, the simulated silica melt shows the so-called diffusivity maximum under a pressure of 20 GPa, as already shown by the previous studies. However, it is also found that this diffusivity maximum disappears above 2800 K. The analysis of Si coordination number suggests that the competition between the increase of five-fold and that of three-fold controls the extent of the anomaly. Secondly, the analysis of 'local oxygen packing number (LOPN)', that had been developed to investigate geometrical features in amorphous structures, is applied. In a complementary manner to the analysis of the Si coordination number, the local structure in the silica melt shows the gradual structural transformation from a low-density to high density packing on compression. Finally, a model explaining the two types of change of diffusivity in silica melt was proposed in combination with the LOPN analysis and the structon analysis that had been developed to investigate the thermal change of local structures.

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Molecular dynamics study of the thermal behaviour of silica glass/melt and cristobalite

Cited by 52 publications

References 21 publications

Molecular Dynamics Simulation of the Thermodynamic and Structural Properties for the CaO-SiO2 System

Molecular Dynamics Simulation of the Thermodynamic and Structural Properties for the CaO-SiO2 System

Molecular dynamics study of temperature dependence of volume of amorphous silica

Molecular dynamics study of liquid silica under high pressure

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