Programme

P.47 -- Poster, VCTP-44

Date: Tuesday, 30 July 2019

Time: 08:30 - 10:00

Molecular dynamics simulation of amorphous silica under pressure

Giap Thi Thuy Trang, Pham Khac Hung and Nguyen Van Hong

Department of Computational Physics, Hanoi University of Technology, 1 Dai Co Viet, Hanoi Viet Nam

Molecular dynamics (MD) simulation is used to study amorphous silica consisting of 4998 atoms at 500K under pressure from 0 to 100 GPa. The compression was considered through pair radial distribution function, bond-angle distributions, bond length distribution, the geometric units, Voronoi polyhedra and O-particle. We found that in the 0-20 GPa pressure range, the Si-O bond length increases with pressure. At pressure beyond 20 GPa, the Si-O bond length decreases with pressure. This results is due to relate a structural transformation from tetrahedral- to octahedral-network. This is origin of transformation from amophous to crystalline phase (stishovite) as the pressure higher than 20 GPa.

Presenter: Giap Thi Thuy Trang