Structural and mechanical properties of Al2O3.2SiO2 glass: Insights from molecular dynamics simulations

Le Vinh V.; Le Thi Hong Lien

首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Structural and mechanical properties of Al2O3.2SiO2 glass: Insights from molecular dynamics simulations

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Structural and mechanical properties of Al2O3.2SiO2 glass: Insights from molecular dynamics simulations

机译：Al2O3.2SiO2玻璃的结构和力学性能：分子动力学模拟的见解

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The Al2O3.2SiO2 glass sample was constructed by using the molecular dynamics method. The structural characteristics were analyzed by the pair radial distribution function, bond angle distribution, coordination number, simplex analysis and local configuration entropy responsible for their mechanical behavior. The AS2 glass exhibits brittle behavior, at which most SiO4 units are maintained and the breakages of Al-O bonds cause the transition of AlOy units from higher- to lower-fold Al coordination. The big simplexes, with the radii >= 2.6 angstrom, tend to gather to form the clusters, where the large pores locate. Big simplexes are formed under the tensile deformation. Most atoms belonging to these big simplexes have the highest configurational entropy, which are considered as liquid-like atoms. These atoms play important roles in the evolution and coalescence of the big simplexes causing the crack propagation. Most of them are O atoms, which belong to the big simplexes.

机译：Al2O3。采用分子动力学方法制备了2SiO2玻璃样品。通过对径向分布函数、键角分布、配位数、单纯形分析和局部构型熵对其力学行为进行了分析。AS2玻璃表现出脆性行为，在该行为下，大部分SiO4单元保持不变，并且Al-O键的断裂导致AlOy单元从高倍Al配位转变为低倍Al配位。半径大于等于2.6埃的大单体倾向于聚集形成簇，大孔隙位于簇中。在拉伸变形下形成大的单体。大多数属于这些大单纯形的原子具有最高的构型熵，被认为是液态原子。这些原子在导致裂纹扩展的大单体的演化和合并中起着重要作用。其中大多数是O原子，它们属于大单体。

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《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 |2021年第1期|共8页
作者
Le Vinh V.; Le Thi Hong Lien;
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作者单位

Phenikaa Univ Fac Informat Technol Hanoi 12116 Vietnam;

Hanoi Univ Sci &

Technol Sch Engn Phys Hanoi Vietnam;

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原文格式 PDF
正文语种 eng
中图分类非晶态和类晶态;
关键词
Molecular dynamics; Aluminosilicate; Glass; Mechanical; Deformation;

机译：分子动力学;铝硅酸盐;玻璃;机械;变形;

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Structural and mechanical properties of Al2O3.2SiO2 glass: Insights from molecular dynamics simulations

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