Molecular dynamics simulation for the rapid solidification process of MgO–Al2O3–SiO2 glass–ceramics
Molecular dynamics simulation for the rapid solidification process of MgO–Al2O3–SiO2 glass–ceramics
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DOI：
10.1016/j.jnoncrysol.2012.03.030
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发表时间：
2012-07
影响因子：
3.5
通讯作者：
Peixin Zhang;W. Hui;Yong Zhang;X. Ren;Dongyun Zhang
中科院分区：
文献类型：
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作者：
Peixin Zhang;W. Hui;Yong Zhang;X. Ren;Dongyun Zhang
采用分子动力学模拟方法，研究了以堇青石为主晶相的MgO-Al 2 O3-SiO2微晶玻璃在不同冷却速率下的微观结构对凝固过程的影响。从径向分布函数曲线、键角分布、配位数和体积变化等方面分析了凝固过程中微观结构变化的原因。结果表明，降温速率对玻璃化转变过程和结晶过程有很大影响。当冷却速度过快时，原子在被“冻结”之前无法进行大规模位移，原子达到平衡位置的能力受到限制。由于原子排列的无序，形成一些非晶相，然后一些晶相从玻璃体中析出，最终形成玻璃陶瓷材料。
A molecular dynamics simulation method was used to study the effects of the microstructure on the solidification process of different cooling rates in the MgO–Al2O3–SiO2glass–ceramics with cordierite as the main crystalline phase. The reasons for changes in the microstructure during the solidification process were analysed by the radial distribution function curve, the bond angular distribution, the coordination number and the volume changes. The results showed that the cooling rate greatly affected the crystallisation process and the glass transition process. When the cooling rate was too fast, the atoms could not undergo a massive displacement before they were “frozen”, and the ability of atoms to achieve an equilibrium position was limited. Some amorphous phases were formed as a result of the disorder of the atomic arrangement, then some crystalline phase precipitated from the vitreous, and a glass–ceramic material was eventually formed.