Program

O.24 -- Oral, NCTP-42

Date: Wednesday, 2 August 2017

Time: 16h20 - 16h40

Molecular dynamics simulations of pressure-induced structural changes in SiO2(1-x)Li2O(x) glasses

Le Van Vinh*, Nguyen Thu Giang, Nguyen T. Thanh Ha

Department of Computational Physics, Hanoi University of Science and Technology, Hanoi, Vietnam. *Corresponding author. E-mail: vinh.levan@hust.edu.vn

Molecular dynamics (MD) simulations of [SiO2](x-1)[Li2O](x) glasses have been carried out to investigate the pressure-induced structural transformation. The local atomic structure was analyzed through the pair radial distribution functions, bond angle distributions, coordination number, void statistics and common neighbor analysis. We found that the distribution of Li is fairly uniform in all samples. With increasing pressure, O atoms are more ordered than Si and Li atoms and to form hcp cluster. The change of local atomic structure upon compression has been also presented. Keywords: Molecular dynamics, SiO2, Li2O, glass, compression.

Presenter: Le Van Vinh