Program

P.31 -- Poster, NCTP-41

Date: Tuesday, 2 August 2016

Time: 08h30 - 10h00

Structure and dynamics of liquid Al2O3.2(SiO2) system as studied by Molecular Dynamics Simulation

Nguyen Van Yen (1), Nguyen Van Hong (1), Le The Vinh (2)

(1) Hanoi University of Science and Technology; (2) University of Ton Duc Thang

MD simulation using the Born-Mayer-Huggins type pairwise potential has been used to calculate the structure and properties for the liquid Al2O3-2SiO2(AS2) system. With in a 2000-5000 K temperature range at ambient pressure, the microstructure and dynamics of liquid AS2 system analysed through radial distribution function, bond angle distributions and coordination number distribution. The results show that, the short-range order (SRO) exists TOx( T is Si, Pb and x = 3-5). The intermediate range order(IRO) are also investigated in detail, it been show that have OTn(n = 2-4) linkages, between two adjacent TOx units connected via O atom common( corner-, edge-, and face-sharing). Besides, the visualization techniques was also used to clarify local structure of the models.

Presenter: Nguyen Van Yen