[1]龚海明,宋斌,赵高凌,等.网络修饰体对铝硅酸盐系玻璃微观结构的影响:第一性原理分子动力学模拟[J].燕山大学学报,2018,42(2):134-139.[doi:10.3969/j.issn.1007-791X.2018.02.006]
 GONG Haiming,SONG Bin,ZHAO Gaoling,et al.Effects on structure of aluminosilicate glass with type of network modifier cations:ab-initio molecular dynamic simulations[J].Journal of YanShan University,2018,42(2):134-139.[doi:10.3969/j.issn.1007-791X.2018.02.006]
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网络修饰体对铝硅酸盐系玻璃微观结构的影响:第一性原理分子动力学模拟
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《燕山大学学报》[ISSN:1007-791X/CN:13-1219/N]

卷:
42
期数:
2018年第2期
页码:
134-139
栏目:
材料科学与工程
出版日期:
2018-03-31

文章信息/Info

Title:
Effects on structure of aluminosilicate glass with type of network modifier cations:ab-initio molecular dynamic simulations
文章编号:
1007-791X(2018)02-0134-06
作者:
龚海明12宋斌23*赵高凌12汪建勋12韩高荣12
1.浙江大学 材料科学与工程学院,浙江 杭州 310027;2.硅材料国家重点实验室,浙江 杭州 310027;3.浙江大学 物理系,浙江 杭州 310027
Author(s):
GONG Haiming12 SONG Bin23 ZHAO Gaoling12WANG Jianxun12HAN Gaorong12
1. School of Materials Science and Engineering, Zhejiang University, Hangzhou,Zhejiang 310027, China;2.State Key Laboratory of Silicon Materials,Hangzhou,Zhejiang 310027, China;3. Department of Physics, Zhejiang University, Hangzhou, Zhejiang 310027, China
关键词:
铝硅酸盐玻璃网络修饰体第一性原理分子动力学模拟微观结构
Keywords:
aluminosilicate glassnetwork modifier cationsab-initio molecular dynamic simulationmicrostructure
分类号:
TQ171.1+1
DOI:
10.3969/j.issn.1007-791X.2018.02.006
文献标志码:
A
摘要:
铝硅酸盐玻璃体系是玻璃工业中的重要体系,具有较好的化学稳定性、较高的机械强度和低膨胀系数。本文采用第一性原理分子动力学模拟研究了几种网络修饰体对铝硅酸盐系玻璃的微观结构的影响,研究发现当M/Al=1/2(M=Ca,Mg)或者R/Al=1(R=Na,K)时,铝全部转变为铝氧四面体,此时玻璃结构并不像传统理论认为的形成一个完整的三维网络,而是存在一定数量的非桥氧。通过对径向分布函数,键角分布、配位数、Qn等方面的分析,讨论了网络修饰体的性质对Si以及Al的局部环境的影响。研究表明网络修饰体的电场强度(z/r2)是影响铝硅酸盐玻璃微观结构的主要因素。网络修饰体在提供游离氧使网络解聚的同时,还有积聚断键的作用,并且电场强度越大,积聚作用越强,网络的连贯性越好。
Abstract:
Aluminosilicate glass plays an important role in the glass industry,due to its good chemical stability, mechanical strength, and low coefficient of expansion. The microstructure of aluminosilicate glass with different network modifier cations were studied by ab-initio molecular dynamic simulations. It is found that when the modifier cations M/Al=1/2 or R/Al=1(M=Ca2+、Mg2+, R=K+、Na+),aluminium atoms have almost transformed into [AlO4] tetrahedrons, but there is a certain number of nonbridging oxygens existed, which is not consistent with previous theory. Based on the analysis of the radial distribution function, the bond angle distribution, coordination number and Qnetc., the effects of local environmental properties of Si/Al from network modifier are discussed. The results show that the electric field strength (z/r2) of the network modifier is the main factor influencing the microstructure of aluminosilicate glass. When the network modifier provides free oxygen to break up the network, it also has the effect of attracting broken bonds, and the stronger the electric field is, the stronger the accumulation is, and the better the coherence of the network.

备注/Memo

备注/Memo:
收稿日期:2017-06-29        责任编辑:王建青
基金项目:“十三五”国家重点研发计划资助项目(2016YFB0303700)
作者简介:龚海明(1994-),男,浙江金华人,硕士研究生,主要研究方向为玻璃的模拟计算;*通信作者:宋斌(1965-),男,浙江上虞人,副教授,主要从事材料的第一性原理计算,Email:bzsong@zju.edu.cn
更新日期/Last Update: 2018-07-13