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The structural transition under compression and correlation between structural and dynamical heterogeneity for liquid Al₂O₃

P. H. Kien

Department of Physics, Thái Nguyên University of Education, No. 20 Luong Ngoc Quyen, Thái Nguyên, Vietnam

E-mail Address: phkien80@gmail.com

Corresponding author.

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P. M. An

Department of Physics, Thái Nguyên University of Education, No. 20 Luong Ngoc Quyen, Thái Nguyên, Vietnam

E-mail Address: phmaian12@gmail.com

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G. T. T. Trang

Department of Physics, Thái Nguyên University of Education, No. 20 Luong Ngoc Quyen, Thái Nguyên, Vietnam

E-mail Address: tranggt12@gmail.com

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, and

P. K. Hung

Department of Computational Physics, Hanoi University of Technology, No. 1 Dai Co Viet, Hanoi, Vietnam

E-mail Address: pkhung@fpt.vn

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https://doi.org/10.1142/S0217979219503806Cited by:3 (Source: Crossref)

Abstract

This study reported a simulation of structural transition and correlation between structural and dynamical heterogeneity (DH) for liquid Al₂O₃. Structural characteristics of liquid Al₂O₃ were clarified through the pair radial distribution functions, the distribution of ${AlO}_{x}$ and ${OAl}_{y}$ ( $x = 3$ , 4, 5, 6; $y = 1$ , 2, 3) basic structural units, angle and bond length distribution and 3D visualization. Simulation results revealed that network structure of liquid Al₂O₃ is built mainly by AlO₃, AlO₄, AlO₅ and AlO₆ units that are linked to each other through common oxygen atoms. We found the existence of separate AlO₄-, AlO₅- and AlO₆-phases where the mobility of atoms can be determined. The atoms in AlO₄-phase are more mobile than the ones in AlO₅- and AlO₆-phases. The existence of separate phases is evidence of DH in liquid Al₂O₃. Moreover, the self-diffusion of Al and O atoms was also discussed via characteristics of separate AlO₄-, AlO₅- and AlO₆-phases.

Keywords:

PACS: 61.43.−j, 66.30.−h, 62.20.−x

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