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

Hong Van Nguyen (), Duong Thuy Tran and Hung Khac Pham
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Hong Van Nguyen: School of Engineering Physics, Hanoi University of Science and Technology
Duong Thuy Tran: School of Engineering Physics, Hanoi University of Science and Technology
Hung Khac Pham: School of Engineering Physics, Hanoi University of Science and Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 2, 1-10

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70458-4

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