揭示碱土氧化物修饰硅酸盐玻璃的电子结构和光学性质

IF 2.1 3区 材料科学 Q2 MATERIALS SCIENCE, CERAMICS
Neng Li, Tian Kang, Zuhao Shi, Yuling Liu, Tengfei Deng
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引用次数: 0

摘要

采用从头算分子动力学和原子轨道正交化线性组合相结合的方法,计算了非晶硅玻璃上混合碱土金属氧化物MO (M = Mg, Ca)的电子结构、原子间键和光学性质。碱土金属氧化物的加入破坏了原有的结构网络模型,生成了非桥氧,减少了共价键,降低了硅酸盐玻璃的总键序密度。复介电函数图显示,原硅玻璃的虚部有三个明显的峰,碱土氧化物修饰后后两个峰趋于平缓。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Unveiling the electronic structures and optical properties of alkaline-earth oxides–modified silicate glasses

The electronic structure, interatomic bonding, and optical properties of mixed alkaline-earth metal oxides MO (M = Mg, Ca) on amorphous silica glasses were calculated by combined ab initio molecular dynamics and the orthogonalized linear combination of atomic orbitals approaches. With the addition of alkaline-earth metal oxides, the original structural network model is destroyed, nonbridging oxygen is generated, and the covalent bonding is reduced, which reduces the total bond order density for silicate glass. The complex dielectric function plot shows that there are three distinct peaks in the imaginary part of the original silica glasses, and the last two peaks level off with the modification of alkaline earth oxides.

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来源期刊
International Journal of Applied Glass Science
International Journal of Applied Glass Science MATERIALS SCIENCE, CERAMICS-
CiteScore
4.50
自引率
9.50%
发文量
73
审稿时长
>12 weeks
期刊介绍: The International Journal of Applied Glass Science (IJAGS) endeavors to be an indispensable source of information dealing with the application of glass science and engineering across the entire materials spectrum. Through the solicitation, editing, and publishing of cutting-edge peer-reviewed papers, IJAGS will be a highly respected and enduring chronicle of major advances in applied glass science throughout this century. It will be of critical value to the work of scientists, engineers, educators, students, and organizations involved in the research, manufacture and utilization of the material glass. Guided by an International Advisory Board, IJAGS will focus on topical issue themes that broadly encompass the advanced description, application, modeling, manufacture, and experimental investigation of glass.
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