Polarization Effects, Network Dynamics, and the Infrared Spectrum of Amorphous<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Wilson, Mark; Madden, Paul A.; Hemmati, Mahin; Angell, C. Austen

doi:10.1103/physrevlett.77.4023

Cited by 165 publications

(153 citation statements)

References 13 publications

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“…The second model employs the polarizable interatomic potential model [e.g. 22]. By taking the polarizability of the oxygen atoms with an additional degree of freedom, the model can reproduce a spectroscopic feature more precisely.…”

Section: Potential Model and Molecular Dynamic Simulationmentioning

confidence: 99%

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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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Section: Potential Model and Molecular Dynamic Simulationmentioning

confidence: 99%

“…The diffusivity was calculated from a slope of mean square displacement curve of oxygen atoms. The calculated conditions for the coordination numbers, the LOPN, and the AED were explained in the previous studies [12,[20][21][22]. Calculations were performed with the CONDOR High End facilities at UCL.…”

Section: Potential Model and Molecular Dynamic Simulationmentioning

confidence: 99%

Molecular dynamics study of liquid silica under high pressure

Takada¹,

Bell²,

Catlow³

2016

Journal of Non-Crystalline Solids

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“…Since silica is of great importance for technological applications, geosciences and the theory of the glass transition, the development of effective potentials for silica has a long history [2,3,[13][14][15][16][17][18]. Surprisingly, various stud-ies have shown that a simple pair potential, the so-called BKS potential [2], is able to give a quite accurate description of amorphous silica [8,[19][20][21][22].…”

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confidence: 99%

New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica

Carré

Horbach²,

Ispas³

et al. 2008

Europhys. Lett.

114

118

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Abstract. -A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of α−quartz are well-reproduced, showing the transferability of the new potential.

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“…They have also used this potential to show the α to β structural phase transition at 850 K [16]. Hemmati and Angell have shown that the BKS potential is superior to the TTAM potential for certain properties of amorphous silica [17]. However, we include the TTAM potential in our study for comparison purposes.…”

Section: The Way For Molecular Dynamics Simulationmentioning

confidence: 99%

Coulomb explosion and steadiness of high-radioactive silicate glasses

Zhydkov¹

2004

Condens. Matter Phys.

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The paper is devoted to the theoretical study of Coulomb explosion in silicate glasses with low ionization potential under internal alpha-irradiation. The phenomenon was studied in the way of computer simulation, namely by the molecular dynamics (MD) method; parameters of the so-called lavalike fuel-containing materials (LFCM), were chosen as input parameters for the model due to its practical importance. LFCM are high-radioactive glasses, which were formed during an active stage of a well known heavy nuclear accident, occurred on Chornobyl NPP in 1986. Computer simulation revealed that Coulomb explosion really may occur in the LFCMs and leads to additional radiation damages under internal alpha-irradiation. The total quantity of atomic displacements produced in the way of Coulomb explosion from each alpha-particle track is 40000 to 80000, which exceeds radiation damages from alpha-particle and heavy recoil nuclei altogether (about 3500) more than one order.

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Polarization Effects, Network Dynamics, and the Infrared Spectrum of AmorphousSiO2

Cited by 165 publications

References 13 publications

Molecular dynamics study of liquid silica under high pressure

Molecular dynamics study of liquid silica under high pressure

New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica

Coulomb explosion and steadiness of high-radioactive silicate glasses

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