Eur. Phys. J. B (2017) 90: 37
https://doi.org/10.1140/epjb/e2017-70458-4

Regular Article

Structural and compositional heterogeneities in liquid aluminosilicate: insight from a grain structure model

School of Engineering Physics, Hanoi University of Science and Technology, Hanoi, Vietnam

^a e-mail: hong.nguyenvan@hust.edu.vn

Received: 28 July 2016
Received in final form: 22 November 2016
Published online: 20 February 2017

Abstract

Network structure as well as structural and compositional heterogeneities in aluminosilicate (Al₂O₃-2SiO₂) under compression is investigated by analysis and visualization of simulation data. Structural and compositional heterogeneities are clarified through analysis of topology structure and size distribution of TO_x-clusters (T = Si, Al; x = 3, 4, 5, 6) as well as OT_y-clusters (y = 2, 3, 4). The TO_x-cluster can be considered as TO_x-grains. It appears that the structure of aluminosilicate is the mixture of TO_x-grains with a different short-range order structure and this is the origin of structural heterogeneity. Regarding their composition, the OSi_y- and OAl_y-clusters can be considered as silica- and alumina-grains respectively, and the structure of aluminosilicate can thus be considered to be formed from silica- and alumina-grains. This results in compositional heterogeneity. Moreover, the degree of polymerization and polyamorphism as well as dynamic heterogeneity is also discussed in detail.