Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems

a b s t r a c tPair-wise BKS potential for silica glass was modified by changing the short-range cutoff to improve the prediction of mechanical properties. Classical molecular dynamic (MD) simulations were carried out by using this modified potential and better prediction of mechanical properties at ambient conditions and their changes with pressure at room temperature were shown. It was further observed that there was no major change in structural properties when different short-range cutoffs were used to relax the glass. To better understand the contribution of structure to the mechanical properties, samples quenched under various cooling rates and one structure optimized in first principles calculations were used. It was seen that the improvement of structure has a less effect than improving the interaction potential in determining the mechanical properties of BKS silica glass. The strength and weakness of the BKS potential for silica glass was discussed.

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“…Primitive rings [30,31] distribution was calculated using the R.I.N.G.S code [32]. The rings statistics in Fig.…”

Section: Discussionmentioning

confidence: 99%

Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations

Sundararaman

Ching

Huang

2016

Journal of Non-Crystalline Solids

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“…The Si-rings describe the medium-range order [15,16] of vitreous SiO 2 . We used the primitive ring definition where rings are defined as the smallest closed loop obtained starting on a Si atom and following a given number of Si-O bonds [17]. A 3-membered (or 3-fold) ring contains three Si atoms, a n-membered (n-fold) ring contains n Si atoms.…”

Section: Glass Modelmentioning

confidence: 99%

Detailed analysis of plastic shear in the Raman spectra of SiO2 glass

Shcheblanov

Mantisi

Umari

et al. 2015

Journal of Non-Crystalline Solids

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“…code 27 . During this analysis two atoms are said to be bonding if the interatomic separation is within the first peak of the partial radial distribution function.…”

Section: B Generating C-si/sin X :H Interfacesmentioning

confidence: 99%

Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon

Butler

Lamers

Weeber

et al. 2011

Journal of Applied Physics

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In this paper we present molecular dynamics simulations of silicon nitride, both in bulk and as an interface to crystalline silicon. We investigate, in particular, the bonding structure of the silicon nitride and analyze the simulations to search for defective geometries which have been identified as potential charge carrier traps when silicon nitride forms an interface with silicon semiconductors. The simulations reveal how the bonding patterns in silicon nitride are dependent upon the stoichiometry of the system. Furthermore we demonstrate how having an "interphase", where the nitrogen content in silicon gradually reduces towards pure silicon across a boundary region, as opposed to an interface where there is an abrupt drop in nitrogen concentration at the boundary, can result in significantly different numbers of certain important carrier trap

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Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems

Cited by 431 publications

References 20 publications

Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations

Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations

Detailed analysis of plastic shear in the Raman spectra of SiO2 glass

Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon

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