Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation

Pham Huu Kien; Tran Thi Quynh Nhu; Giap Thi Thuy Trang

doi:10.28991/HIJ-2022-03-02-08

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Pham Huu Kien Department of Physics, Thainguyen University of Education, No. 20 Luong Ngoc Quyen, Thainguyen,, Viet Nam
Tran Thi Quynh Nhu 1) Department of Physics, Thainguyen University of Education, No. 20 Luong Ngoc Quyen, Thainguyen, Viet Nam. 2) Tuyen Quang High School for Gifted Students, Tran Hung Dao Street, Tuyenquang,, Viet Nam
Giap Thi Thuy Trang
tranggtt@tnue.edu.vn
Department of Physics, Thainguyen University of Education, No. 20 Luong Ngoc Quyen, Thainguyen,, Viet Nam

Vol. 3 No. 2 (2022): June

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We have performed a simulation of the structural transition and Structural Heterogeneity (SH) in liquid Al₂O₃ at 3500 K, in the range of 0–100 GPa. The results confirmed that the network structure of liquid alumina is built mainly from AlO_x (x = 3, 4, 5, 6, 7) units, which are related to each other through the common oxygen atoms. The existence of separate AlO₃-, AlO₄-, AlO₅-, AlO₆- and AlO₇- phases, where SH of the network structure can be sufficiently determined, besides, the existence of separate phases is clarified for SH in the liquid of Al₂O₃. In particular, at a pressure below 10 and beyond 20 GPa, AlOx units are uniformly distributed in the space and non-uniformly distributed in the range 10-20 GPa. Our study is expected to contribute to a simple way to determine the structural heterogeneity and diffusion coefficients of oxide systems.

Doi: 10.28991/HIJ-2022-03-02-08

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Kien, P. H., Nhu, T. T. Q., & Trang, G. T. T. (2022). Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation. HighTech and Innovation Journal, 3(2), 207–219. https://doi.org/10.28991/HIJ-2022-03-02-08

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Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation

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Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation

Authors

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submission

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Most Cited Articles

Towards Bayesian Quantification of Permeability in Micro-scale Porous Structures – The Database of Micro Networks

Physicochemical and Microstructural Characterization of Klias Peat, Lumadan POFA, and GGBFS for Geopolymer Based Soil Stabilization

Seismic Upgradation of RC Beams Strengthened with Externally Bonded Spent Catalyst Based Ferrocement Laminates

Temporal Trends of Rainfall and Temperature over Two Sub-Divisions of Western Ghats

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