Polyamorphism of Amorphous SiO₂ under Compression Based on Two-State Model
Main Article Content
Abstract
Microstructure and polyamorphism of amorphous SiO₂ at 500 K and 0+20 GPa were investigated by molecular dynamics simulation. The results indicate that in the studied pressure range, the network structure of amorphous SiO₂ includes SiOₓ structure units (x = 4, 5, 6) and OSiᵧ (y = 2, 3). The two-state model (high density and low density) is used to describe the network structure of the amorphous SiO₂. High-density phase is formed by SiO₅ and SiO₆ linked via OSi₃, low-density phase is formed by SiO₄ linked via OSi₂. The proportion of high density phase and low density phase depend on pressure.
Keywords
simulations, molecular dynamics, polyamorphism
Article Details
References
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[3] T. Sato and N. Funamori; Sixfold-Coordinated Amorphous Polymorph of SiO₂ under High Pressure; Phys. Rev. Lett. 101 (2008) 255502.
[4] M. Wu, Y. Liang, J.Z. Jiang and S.T. John; Structure and properties of dense silica glass; Sci. Rep. 2 (2012) 1–5.
[5] Y. Liang, C.R. Miranda and S. Scandolo; Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations; Phys. Rev. B 75 (2007) 024205.
[6] E.G. Ponyatovsky and O.I. Barkalov; Pressure-induced amorphous phases; Mater. Sci. Rep. 8 (1992) 147–191.
[7] B. van Beest, G. Kramer, R. van Santen; Force fields for silicas and aluminophosphates based on ab initio calculations; Phys. Rev. Lett. 64 (1990) 1955–1958.
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[14] Y. Liang, C.R. Miranda and S. Scandolo; Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations; Phys. Rev. B 75 (2007) 024205.