<abstract xml:lang="en" xmlns="http://www.w3.org/1999/xhtml"><p>The structure and diffusion in SiO2 and Al2O3 liquids under pressure have been studied by molecular dynamics simulation. We show that although different states of considered liquids differ significantly in the number of TOx units and OTy linkages (T = Si, Al; x = 4, 5, 6; y = 2, 3, 4), their partial bond angle distributions (BAD) are identical. Furthermore, the total BADs are directly related to the partial BADs and coordination distribution. This result supports a technique to determine the fraction of TOx and OTy from the experimental bond angle distribution. The simulation also reveals the anomalous behavior of diffusion in silica liquid caused by the change in diffusion mechanisms occurring in low- and high-density models. The diffusion in alumina liquid also results from a similar mechanism like the one for high-density sample of silica liquid.</p></abstract>

The structure and diffusion in SiO2 and Al2O3 liquids under pressure have been studied by molecular dynamics simulation. We show that although different states of considered liquids differ significantly in the number of TOx units and OTy linkages (T = Si, Al; x = 4, 5, 6; y = 2, 3, 4), their partial bond angle distributions (BAD) are identical. Furthermore, the total BADs are directly related to the partial BADs and coordination distribution. This result supports a technique to determine the fraction of TOx and OTy from the experimental bond angle distribution. The simulation also reveals the anomalous behavior of diffusion in silica liquid caused by the change in diffusion mechanisms occurring in low- and high-density models. The diffusion in alumina liquid also results from a similar mechanism like the one for high-density sample of silica liquid.

The correlation between coordination and bond angle distribution in network-forming liquids

Institute of Engineering Physics, Hanoi University of Science and Technology, No 1 Dai Co Viet Road, Hanoi, Vietnam

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

The structure and diffusion in SiO2 and Al2O3 liquids under pressure have been studied by molecular dynamics simulation. We show that although different states...

The correlation between coordination and bond angle distribution in network-forming liquids

Publié en ligne: 18 juil. 2012

Pages: 121 - 130

DOI: https://doi.org/10.2478/s13536-012-0019-y

Mots clés
simulation, bond angle distributions, silica, alumina, diffusion mechanism

© 2012 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

The correlation between coordination and bond angle distribution in network-forming liquids

Publié en ligne: 18 juil. 2012

Pages: 121 - 130

DOI: https://doi.org/10.2478/s13536-012-0019-y

Mots cléssimulation, bond angle distributions, silica, alumina, diffusion mechanism

© 2012 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mots clés
simulation, bond angle distributions, silica, alumina, diffusion mechanism