Programme

O.12 -- Oral, VCTP-46

Date: Tuesday, 5 October 2021

Time: 11:40 - 12:00

Glassy network structure of CaO-SiO2 and CaO-Al2O3-SiO2 melts: insight from Molecular Dynamics Simulation

Hong Nguyen Van, Nguyen van Huong, Mai Thi Lan

Hanoi University of Science and Technology

Local structure environment and network structure of multicomponent oxide systems [CaO-SiO2 (brief as CS) and CaO-Al2O3-SiO2 (brief as CAS)] at 3500 K are investigated by molecular dynamics simulation. The local structure environment of atoms is clarified via investigation of pair-radial distribution function (PRDF), coordination number distribution and topology of basic coordination units. Network structure of TOx-polyhedra (T=Al, Si; x=3, 4, 5, 6) is clarified through investigation of distribution of linkage types. Incorporation mechanism of Ca2+ cations into glassy network, aluminum avoidance as well as the compositional and structural heterogeneities (micro-phase separation) in CS and CAS melt are also discussed in detail.

Presenter: Nguyen Van Hong