Programme

P.57 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

Studying the effect of structure on the dynamics in MgSiO4 by a molecular dynamics simulation

Giap Thi Thuy Trang* and Pham Huu Kien

Thai Nguyen University of Education, No. 20 Luong Ngoc Quyen, Thai Nguyen, Viet Nam *e-mail: tranggtt@tnue.edu.vn (corresponding author)

In this paper, the dynamic properties in MgSiO4 liquid are investigated by means of molecular dynamics (MD) simulation. Our model informed that the total radial distribution function is a good agreement experiment and other simulation data. The simulation shows that the structure of MgSiO4 liquid comprises MgOx (x = 3, 4…9) units distributed in Si-O network structure. Mg-O, Si-O linked clusters lend to form a structural heterogeneity. The Mg atom plays the role of both a network-forming element and an element that changes the network structure of silica. Under compression, the fraction of each type of Mg atom changes. This leads to a change in the diffusion coefficient of the Mg atom which diffuses by alone hopping and collective movement. Keywords: MgSiO4 liquid, network structure, diffusion, hopping, collective.

Presenter: Giap Thi Thuy Trang