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Structure and Properties of Na2O-Li2O-Al2O3-SiO2-P2O5 Glasses via Molecular Dynamics Simulations
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Chunyu CHEN, Hao HU, Cong ZHONG, Xueliang LIU, Huidan ZENG
Journal of the Chinese Ceramic Society | 2022, 50(2) : 378 - 387
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Journal of the Chinese Ceramic Society | 2022, 50(2): 378-387
• Research Articles •
Structure and Properties of Na2O-Li2O-Al2O3-SiO2-P2O5 Glasses via Molecular Dynamics Simulations
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Chunyu CHEN, Hao HU, Cong ZHONG, Xueliang LIU, Huidan ZENG
Affiliations
  • School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China

    • CHEN Chunyu (1995-), female, Master candidate. E-mail:

About Author:

CHEN Chunyu (1995-), female, Master candidate. E-mail:

Published: 2022-02-20 doi: 10.14062/j.issn.0454-5648.20210490
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Phosphosilicate glasses are widely used in optical fiber, biological materials and other fields because of their excellent optical properties and biological activity. The influence of Li2O content on the microstructure and diffusion properties of Na2O-Al2O3-SiO2-P2O5 glass was investigated via molecular dynamics simulation, and the relationship among the microstructure, Vickers hardness and diffusion coefficient was analyzed. The results show that the degree of phosphorus network polymerization (QP) increases with the substitution of Li2O for Na2O, and the hardness increases with the increase of QP. The self-diffusion of Li+ ions is greater than that of Na+ ions, indicating that Li+ ions are easier to diffuse rather than Na+ ions. The potential barrier of Li+ ions decreases with the increase of Li2O. Li2O is beneficial to the substitution of Na2O for the diffusion of Li+ ions.

phosphosiliate glass  /  molecular dynamics  /  simulation  /  structure properties  /  diffusion behavior  /  network polymerization
陈春雨, 胡浩, 钟聪, 刘学良, 曾惠丹. Na2O-Li2O-Al2O3-SiO2-P2O5玻璃的结构与性能的分子动力学模拟. 硅酸盐学报, 2022 , 50 (2) : 378 -387 . DOI: 10.14062/j.issn.0454-5648.20210490
Chunyu CHEN, Hao HU, Cong ZHONG, Xueliang LIU, Huidan ZENG. Structure and Properties of Na2O-Li2O-Al2O3-SiO2-P2O5 Glasses via Molecular Dynamics Simulations[J]. Journal of the Chinese Ceramic Society, 2022 , 50 (2) : 378 -387 . DOI: 10.14062/j.issn.0454-5648.20210490
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Year 2022 volume 50 Issue 2
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Article Info
doi: 10.14062/j.issn.0454-5648.20210490
  • Receive Date：2021-06-16
  • Online Date：2026-10-22
  • Published：2022-02-20
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History
  • Received：2021-06-16
  • Revised：2021-06-30
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Affiliations
    School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China

Corresponding:

ZENG Huidan (1976-), female, Ph.D., Professor. E-mail:
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Citations
表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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