MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL PROPERTIES OF Al2O3-SiO2-CaO OXIDE DURING THE COOLING PROCESS=MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL PROPERTIES OF Al2O3-SiO2-CaO OXIDE DURING THE COOLING PROCESS

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Tác giả: Van Vinh Le, Thi Thao Nguyen

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí Khoa học - Trường Đại học Sư phạm Hà Nội: Khoa học Tự nhiên, 2024

Mô tả vật lý: tr.58

Bộ sưu tập: Metadata

ID: 248396

The change of structural properties of Al2O3-SiO2-CaO oxide during thecooling process was studied using the molecular dynamic simulation. Themicrostructures of the sample were investigated through the radial distributionfunction (RDF), coordination number (CN), and bond angle (BA) distribution. Theresults show a structural change from the liquid state to the amorphous state whenthe sample is cooled from 4000 K to 300 K. The glass transition occurs at Tg = 1585 K.The fraction of AlO4, CaO6, and SiO4 units increases with decreasing temperatureand dominates at 300 K.The change of structural properties of Al2O3-SiO2-CaO oxide during thecooling process was studied using the molecular dynamic simulation. Themicrostructures of the sample were investigated through the radial distributionfunction (RDF), coordination number (CN), and bond angle (BA) distribution. Theresults show a structural change from the liquid state to the amorphous state whenthe sample is cooled from 4000 K to 300 K. The glass transition occurs at Tg = 1585 K.The fraction of AlO4, CaO6, and SiO4 units increases with decreasing temperatureand dominates at 300 K.
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