| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
|
|
|
|
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 |
|
| Cite this article: |
|
Ye Tian, Xiaodong Yuan , Dongxia Hu et al 2020 Chin. Phys. Lett. 37 106101 |
|
|
|
|
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.
|
|
|
Received: 25 May 2020
Published: 29 September 2020
|
|
| PACS: |
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 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
