Issue |
Eur. Phys. J. Appl. Phys.
Volume 37, Number 1, January 2007
|
|
---|---|---|
Page(s) | 111 - 118 | |
Section | Physics and Mechanics of Fluids, Microfluidics | |
DOI | https://doi.org/10.1051/epjap:2006137 | |
Published online | 22 November 2006 |
https://doi.org/10.1051/epjap:2006137
Structure and dynamics of liquid and amorphous Al2O3.2SiO2
1
Dept. of Physics, Institute of Technology (polytechnic), National Univ. of HCM City,
268 Ly Thuong Kiet, Distr. 10, HochiMinh City, Vietnam
2
Dept. of Physics and Comp. Physics Lab., College of Natural Sci., National Univ. of HCM City, Vietnam
Corresponding author: vvhoang2002@yahoo.com
Received:
9
May
2006
Revised:
4
September
2006
Accepted:
11
October
2006
Published online:
22
November
2006
Structural properties of liquid and amorphous Al2O3.2SiO2
(denoted as AS2) have been studied in a model containing 3025 particles
under periodic boundary conditions with the Born-Mayer type pair potentials.
Models have been obtained by cooling from the melt via molecular dynamics
(MD) simulation. Structural properties of an amorphous model obtained at the
temperature of 350 K have been analyzed in details through the partial
radial distribution functions (PRDF), coordination number distribution,
bond-angle distributions and interatomic distances. Calculations show that
calculated data agree well with the experimental ones and with those
obtained previously in other simulation works. The evolution of structure
upon cooling from the melt was observed and discussed. We found a clear
evidence of the existence of triclusters in the system. Diffusion constant
of particles has been calculated and discussed. Calculations presented that
the temperature dependence of diffusion constant D of components in the
system shows an Arrhenius law at temperatures ranged from 2450 K to 4200 K
and it shows a power law, , at higher
temperatures.
PACS: 78.55.Qr – Amorphous materials; glasses and other disordered solids / 61.43.Bn – Structural modeling: serial-addition models, computer simulation
© EDP Sciences, 2006
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