Molecular dynamics simulations of the structural properties of Al2O3-based binary systems

被引：39

作者：

Wu, Ting ^{[1
]}

Wang, Qian ^{[1
]}

Yao, Tinghua ^{[1
]}

He, Shengping ^{[1
]}

机构：

[1] Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400044, Peoples R China

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2016年 / 435卷

关键词：

Mold fluxes; Molecular dynamics; Al2O3-based binary systems; Structural properties; CALCIUM ALUMINOSILICATE GLASSES; TEMPERATURE AL-27 NMR; NON-BRIDGING OXYGEN; AB-INITIO; LIQUID ALUMINA; IN-SITU; NEUTRON-DIFFRACTION; ATOMIC-STRUCTURE; AMORPHOUS AL2O3; SILICATE;

D O I：

10.1016/j.jnoncrysol.2015.12.025

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

081705 [工业催化]; 082905 [生物质能源与材料];

摘要：

In order to aid the research and development of Al2O3-based mold fluxes, a comprehensive study of the structural properties of Al2O3-based binary systems was carried out via molecular dynamics simulations. The simulation results demonstrated that the structural properties of Al2O3-based binary systems varied with both the Al3+ content and the type of metal cation. The aluminate network becomes more complex with increasing Al2O3 content and for a given Al2O3 content in different systems, both the Al-O structural disorder and the polymerization degree of the network structure increase as the metal cations become more electronegative. For a given Al2O3 content, the effects of the components on stabilizing the Al-O network is sequenced as K2O > Na2O > CaO > MgO, and the polymerization degree of the structure in different systems follows the order K2O-Al2O3 < Na2O-Al2O3 < CaO-Al2O3 < MgO-Al2O3. In addition, both the metal cations and the oxygen triclusters play a role in the charge compensation of the AlO4 tetrahedron. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：17 / 26

页数：10

共 63 条

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