Open AccessThe structure of liquid aluminosilicate under AI2O3 content: simplexes and shell core analyses
Author(s) -
Mai Văn Dũng,
Tran Thanh Dung,
Truong Đuc Quynh,
Nguyễn Mạnh Tuấn,
Tran Thanh Nam,
Nguyen Van Yen,
Hoang Van Hue
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2070/1/012063
Subject(s) - simplex , aluminosilicate , tetrahedron , materials science , molecular dynamics , simplex algorithm , crystallography , chemistry , combinatorics , mathematics , computational chemistry , organic chemistry , algorithm , linear programming , catalysis
The structural properties of xAl 2 O 3 (1-x)SiO 2 liquid systems have been investi-gated by molecular dynamics simulation in a wide range of compositions, x = 0.05–0.7 at 3000 K. The structure of liquid aluminosilicate system is clarified by analyzing the simplex and shell-core. The simulated results showed that the liquid consists of a large quantity of void-simplex, O-simplex, T-simplex, and SC-particle. Our simulation reveals that the densification of the liquid is due to the fact that the number of large simplexes and the radii of simplexes and SC-particles decrease. Besides, results also indicated that the distribution of cations in the liquid is not uniform.