Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations

doi:10.1088/1674-1056/aba5fe

中国物理B ›› 2020, Vol. 29 ›› Issue (10): 108101-.doi: 10.1088/1674-1056/aba5fe

Yi-Fan Xie(谢轶凡)¹^,², Feng Feng(冯锋)¹, Ying-Jun Li(李英骏)²^,†(), Zhi-Qiang Hu(胡志强)³, Jian-Li Shao(邵建立)³^,‡(), Yong Mei(梅勇)³^,⁴^,§

收稿日期:2020-04-10 修回日期:2020-06-15 接受日期:2020-07-15 出版日期:2020-10-05 发布日期:2020-10-05
通讯作者: Ying-Jun Li(李英骏), Jian-Li Shao(邵建立), Yong Mei(梅勇)

Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations

Yi-Fan Xie(谢轶凡)^1,2, Feng Feng(冯锋)¹, Ying-Jun Li(李英骏)^2,†, Zhi-Qiang Hu(胡志强)³, Jian-Li Shao(邵建立)^3,‡, and Yong Mei(梅勇)^3,4,§

¹ School of Science, China University of Mining and Technology, Beijing 100083, China
² State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China
³ State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
⁴ Institute of Defense Engineering, AMS, PLA, Beijing 100036, China

Received:2020-04-10 Revised:2020-06-15 Accepted:2020-07-15 Online:2020-10-05 Published:2020-10-05
Contact: ^†Corresponding author. E-mail: lyj@aphy.iphy.ac.cn ^‡Corresponding author. E-mail: shao_jianli@bit.edu.cn ^§Corresponding author. E-mail: meiyong1990@126.com
About author:
†Corresponding author. E-mail: lyj@aphy.iphy.ac.cn
‡Corresponding author. E-mail: shao_jianli@bit.edu.cn
§Corresponding author. E-mail: meiyong1990@126.com
* Project supported by the National Natural Science Foundation of China (Grant Nos. 51727807 and 11875318), Beijing Institute of Technology Research Fund Program for Young Scholars, and Yue Qi Young Scholar Project in CUMTB.

摘要/Abstract

Abstract:

We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is found to include three respective stages: elastic, plastic and hardening regions. The bulk modulus increases with the initial densification and will undergo a rapid increase after complete densification. The yield pressure varies from 5 to 12 GPa for different densified samples. In addition, the Si–O–Si bond angle reduces during elastic deformation under compression, and 5-fold Si will increase linearly in the plastic deformation. In the hardening region, the peak splitting and the new peak are both found on the Si–Si and O–O pair radial distribution functions, where the 6-fold Si is increased. Instead, the lateral displacement of the atoms always varies linearly with strain, without evident periodic characteristic. As is expected, the samples are permanently densified after release from the plastic region, and the maximum density of recovered samples is about 2.64 g/cm³, which contains 15 % 5-fold Si, and the Si–O–Si bond angle is less than the ordinary silica glass. All these findings are of great significance for understanding the deformation process of densified silica glass.

Key words: silica glass, uniaxial compression, densification, atomistic simulation

中图分类号: (Glasses (including metallic glasses))

81.05.Kf

81.70.Bt (Mechanical testing, impact tests, static and dynamic loads)

Yi-Fan Xie(谢轶凡), Feng Feng(冯锋), Ying-Jun Li(李英骏), Zhi-Qiang Hu(胡志强), Jian-Li Shao(邵建立), Yong Mei(梅勇). [J]. 中国物理B, 2020, 29(10): 108101-.

Yi-Fan Xie(谢轶凡), Feng Feng(冯锋), Ying-Jun Li(李英骏)†, Zhi-Qiang Hu(胡志强), Jian-Li Shao(邵建立)‡, and Yong Mei(梅勇)§. Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations[J]. Chin. Phys. B, 2020, 29(10): 108101-.

图/表 14

参考文献 45

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	A_ij/J	B_ij/m⁻¹	C_ij/J⋅m⁶	a_ij/(J/m²)	b_ij/(J/m)	c_ij/J
O–O	2.225 × 10⁻¹⁶	2.760 × 10¹⁰	2.804 × 10⁻⁷⁷	1.510 × 10²	−7.925 × 10⁻⁸	1.100 × 10⁻¹⁷
Si–O	2.884 × 10⁻¹⁵	4.873 × 10¹⁰	2.139 × 10⁻⁷⁷	3.413 × 10²	−9.361 × 10⁻⁸	3.925 × 10⁻¹⁸
Si–Si	0.0	0.0	0.0	0.0	0.0	0.0

	3-fold Si/%	4-fold Si/%	5-fold Si/%	6-fold Si/%
S1	0	98.94	1.01	0
S2	1.06	96.55	1.87	0.01
S3	1.05	94.87	3.53	0.04
S4	1.06	90.49	7.77	0.18
S5	1.04	84.26	13.67	0.53

	4-fold Si/%	5-fold Si/%	6-fold Si/%
S5	84.26	13.67	0.53
0.3 strain	10.58	53.37	34.88
0.3 strain_unload	81.93	15.89	0.66

Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations

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