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Advances in Molecular Dynamics Simulation of Glass Structures and Properties Calculation
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Xiaoru DAI1, Junjie ZHAO1, Xiuxia XU1, Yong LIU1, Xusheng QIAO1, Jincheng DU2, Xianping FAN1
Journal of the Chinese Ceramic Society | 2021, 49(12) : 2691 - 2709
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Journal of the Chinese Ceramic Society | 2021, 49(12): 2691-2709
• Research Article •
Advances in Molecular Dynamics Simulation of Glass Structures and Properties Calculation
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Xiaoru DAI1, Junjie ZHAO1, Xiuxia XU1, Yong LIU1, Xusheng QIAO1, Jincheng DU2, Xianping FAN1
Affiliations
  • 1.State Key Laboratory of Silicon Materials and School of Materials Science Engineering, Zhejiang University, Hangzhou 310027, China
  • 2.University of North Texas, Denton 76203, USA

    • DAI Xiaoru (1995-), female, Doctorial candidate. E-mail:

About Author:

DAI Xiaoru (1995-), female, Doctorial candidate. E-mail:

Published: 2021-12-20 doi: 10.14062/j.issn.0454-5648.20210199
Outline
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This review represented some topics for molecular dynamics (MD) simulation, i.e., the initial conditions, algorithms, empirical potentials, and thermodynamic ensembles, and their application in simulation of glass materials. The methodologies of structural analysis and property calculation of glass materials were summarized. Recent development on the MD simulations of glasses, such as the structure model of oxyfluoride glass, the design of glass ceramics with target crystal phase, the prediction of compositional-dependent crystallization phase evolution and crystalline phase transformation via simulation of phase separation, optimization of the luminescent performance of glass ceramics, and improvement of the mechanical strength of aluminosilicates glass were represented. In addition, three future research directions were also prospected, i.e., the parameters of the simulation system to improve the accuracy of the results, the potential function with the help of first-principles molecular dynamics, and the practicability of the simulation with combining other methods.

molecular dynamics simulations  /  glass  /  structure  /  properties  /  phase separation  /  crystallization  /  phase transformation
戴晓茹, 赵君婕, 俆秀瑕, 刘涌, 乔旭升, 杜金成, 樊先平. 利用分子动力学模拟玻璃结构与计算玻璃性能研究进展. 硅酸盐学报, 2021 , 49 (12) : 2691 -2709 . DOI: 10.14062/j.issn.0454-5648.20210199
Xiaoru DAI, Junjie ZHAO, Xiuxia XU, Yong LIU, Xusheng QIAO, Jincheng DU, Xianping FAN. Advances in Molecular Dynamics Simulation of Glass Structures and Properties Calculation[J]. Journal of the Chinese Ceramic Society, 2021 , 49 (12) : 2691 -2709 . DOI: 10.14062/j.issn.0454-5648.20210199
Appendix
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Year 2021 volume 49 Issue 12
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Article Info
doi: 10.14062/j.issn.0454-5648.20210199
  • Receive Date：2021-03-26
  • Online Date：2026-10-30
  • Published：2021-12-20
Article Data
Affiliations
History
  • Received：2021-03-26
  • Revised：2021-04-24
Funding
Affiliations
    1.State Key Laboratory of Silicon Materials and School of Materials Science Engineering, Zhejiang University, Hangzhou 310027, China
    2.University of North Texas, Denton 76203, USA

Corresponding:

QIAO Xusheng(1983-), male, Ph.D., associate Professor. E-mail:
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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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