Molecular Dynamics Simulations of the Interface between Porous and Fused Silica
Ye Tian* , Xiaodong Yuan , Dongxia Hu , Wanguo Zheng , and Wei Han
Laser Fusion Research Center, China Academy of Engineering Physics, Mianyang 621900, China
Abstract :Molecular dynamics simulations are performed to gain insights into the structural and vibrational properties of interface between porous and fused silica. The Si–O bonds formed in the interface exhibit the same lengths as the bulk material, whereas the coordination defects in the interface are at an intermediate level as compared with the dense and porous structures. Clustered bonds are identified from the interface, which are associated with the reorganization of the silica surface. The bond angle distributions show that the O–Si–O bond angles keep the average value of 109$^{\circ}$, whereas the Si–O–Si angles of the interface present in a similar manner to those in porous silica. Despite the slight structural differences, similarities in the vibrations are observed, which could further demonstrate the stability of porous silica films coated on the fused silica.
收稿日期: 2020-05-25
出版日期: 2020-09-29
:
61.43.Gt
(Powders, porous materials)
61.43.Bn
(Structural modeling: serial-addition models, computer simulation)
68.35.-p
(Solid surfaces and solid-solid interfaces: structure and energetics)
61.43.Fs
(Glasses)
[1] Baisden P A, Atherton L J, Hawley R A et al. 2016 Fusion Sci. Technol. 69 295
[2] Ruello P, Vaudel G, Brotons G et al. 2017 Proc. SPIE 10447 1044717
[3] Zhang J H, Tian Y, Han W et al. 2019 Chin. Phys. Lett. 36 116102
[4] Tian Y, Du J, Hu D et al. 2018 Scr. Mater. 149 58
[5] Deng L, Urata S, Takimoto Y et al. 2020 J. Am. Ceram. Soc. 103 1600
[6] Pedone A, Tavanti F, Malavasi G et al. 2018 J. Non-Cryst. Solids 498 331
[7] Yu Y, Wang B, Wang M et al. 2016 J. Non-Cryst. Solids 443 148
[8] Du J and Cormack A N 2004 J. Non-Cryst. Solids 349 66
[9] Rimsza J M and Du J 2014 J. Am. Ceram. Soc. 97 772
[10] Bhattacharya S and Kieffer J 2005 J. Chem. Phys. 122 094715
[11] Nakano A, Kalia R K and Vashishta P 1994 Phys. Rev. Lett. 73 2336
[12] Beckers J V L and de Leeuw S W 2000 J. Non-Cryst. Solids 261 87
[13] Wright A C 1994 J. Non-Cryst. Solids 179 84
[14] Lu P F, Wu L Y, Yang Y et al. 2016 Chin. Phys. B 25 086801
[15] Pettifer R F, Dupree R, Farnan I et al. 1988 J. Non-Cryst. Solids 106 408
[16] Galeener F L, Leadbetter A J and Stringfellow M W 1983 Phys. Rev. B 27 1052
[17] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[1]
. [J]. 中国物理快报, 2021, 38(8): 87801-.
[2]
. [J]. 中国物理快报, 2019, 36(11): 116102-.
[3]
XU Ai-Guo;ZHANG Guang-Cai;LI Hua;ZHU Jian-Shi. Comparison Study on Characteristic Regimes in Shocked Porous Materials [J]. 中国物理快报, 2010, 27(2): 26201-026201.
[4]
DU Hua;XIE Hui-Min;GUO Zhi-Qiang;LUO Qiang;GU Chang-Zhi;QIANG Hai-Chang;RONG Li-Jian. Development of the Technique for Fabricating Submicron Moire Gratings on Metal Materials Using Focused Ion Beam Milling [J]. 中国物理快报, 2007, 24(9): 2521-2524.
[5]
AN Xi-Zhong. Evolution of Voronoi/Delaunay Characterized Micro Structure with Transition from Loose to Dense Sphere Packing [J]. 中国物理快报, 2007, 24(8): 2327-2330.
[6]
AN Xi-Zhong. Discrete Element Method Numerical Modelling on Crystallization of Smooth Hard Spheres under Mechanical Vibration [J]. 中国物理快报, 2007, 24(7): 2032-2035.
[7]
GE Jin;YIN Wen-Jing;LONG Yong-Fu;DING Xun-Min;HOU Xiao-Yuan. Positive and Negative Pulse Etching Method of Porous Silicon Fabrication [J]. 中国物理快报, 2007, 24(5): 1361-1364.
[8]
ZHU Ke;LI Cheng-Feng;ZHU Zhen-Gang. Measurement of Electrical Conductivity of Porous Titanium and Ti6Al4V Prepared by the Powder Metallurgy Method [J]. 中国物理快报, 2007, 24(1): 187-190.
[9]
LI Cheng-Feng;ZHU Zhen-Gang. Apparent Electrical Conductivity of Porous Titanium Prepared by the Powder Metallurgy Method [J]. 中国物理快报, 2005, 22(10): 2647-2650.
[10]
LIU Li-Xia;DONG Peng;WANG Da-Jun;ZHOU Qian;CHENG Bing-Ying. Fabrication of Alumina Films with Three-Dimensional Ordered Macropores by Self-Assembly of Binary Colloidal Spheres [J]. 中国物理快报, 2005, 22(3): 741-743.
[11]
HU Lin-Hua;DAI Song-Yuan;WANG Kong-Jia. Influence of Particle Coordination Number in Nanoporous TiO2 Films on the Performance of Dye-Sensitized Solar Cell Modules [J]. 中国物理快报, 2005, 22(2): 493-495.
[12]
YUE Wen-Zheng;TAO Guo;ZHU Ke-Qin. Investigation of Resistivity of Saturated Porous Media with Lattice Boltzmann Method [J]. 中国物理快报, 2004, 21(10): 2059-2062.
[13]
ZENG Long-Yue;DAI Song-Yuan;WANG Kong-Jia;PAN Xu;SHI Cheng-Wu;GUO Li. Mechanism of Enhanced Performance of Dye-Sensitized Solar Cell Based TiO2 Films Treated by Titanium Tetrachloride [J]. 中国物理快报, 2004, 21(9): 1835-1837.
[14]
GENG Hua-Yun;TAN Hua;WU Qiang. A New Hugoniot Equation of State for Shocked Porous Materials [J]. 中国物理快报, 2002, 19(4): 531-533.
[15]
HUANG Yi-Ping;ZHU Shi-Yang;LI Ai-Zhen;WANG Jin;HUANG Jing-Yun;YE Zhi-Zhen. Epitaxial Growth of High-Quality Silicon Films on Double-Layer
Porous Silicon [J]. 中国物理快报, 2001, 18(11): 1507-1509.