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EVOLUTION OF STRUCTURE OF LIQUID AND AMORPHOUS Al₂O₃·2SiO₂ NANOPARTICLES UPON COOLING FROM THE MELTS

Department of Physics, Institute of Technology, National University of HochiMinh City, 268 Ly Thuong Kiet Street, District 10, HochiMinh City, Vietnam

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and

VO VAN HOANG

Department of Physics, Institute of Technology, National University of HochiMinh City, 268 Ly Thuong Kiet Street, District 10, HochiMinh City, Vietnam

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https://doi.org/10.1142/S179329200700057XCited by:4 (Source: Crossref)

Abstract

Structural properties of liquid and amorphous Al₂O₃·2SiO₂ nanoparticles have been investigated by molecular dynamics (MD) method. The simulations were done in a spherical model with different sizes of 2 nm, 3 nm and 4 nm under nonperiodic boundary conditions. We use the Born–Mayer type interatomic potentials. We determined the changes in mean interatomic distances, coordination number distributions, partial radial distribution functions (PRDFs) and bond-angle distributions of Al₂O₃·2SiO₂ nanoparticles upon cooling towards glassy state. Calculations show that liquid and amorphous Al₂O₃·2SiO₂ nanoparticles have a slightly distorted tetrahedral network structure with the mean coordination number Z_{Al - O} ≈ 4.0 and Z_{Si - O} ≈ 4.0, which is contrary to that of the liquid and amorphous bulk. Temperature dependence of structural defects in nanoparticles was found and discussed. In addition, we found size effects on glass transition temperature of Al₂O₃·2SiO₂ nanoparticles in that it decreases with decreasing size.

Keywords:

PACS: 61.46 Df, 64.70 Nd

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