| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
|
|
|
|
Molecular Dynamics Study of the Structural Modification of Porous Silica from Low-Energy Recoils |
| Ji-Hua Zhang1,2, Ye Tian2, Wei Han2, Fang Wang2, Fu-Quan Li2, Xiao-Dong Yuan2, Xia Xiang1** |
1School of Physics, University of Electronic Science and Technology of China, Chengdu 610054
2Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900
|
|
| Cite this article: |
|
Ji-Hua Zhang, Ye Tian, Wei Han et al 2019 Chin. Phys. Lett. 36 116102 |
|
|
|
|
Abstract Molecular dynamics simulations are performed to investigate the effects of low-energy recoils on the microscopic structure of porous silica. Exhibiting a logistic growth with the recoil energy, the displacement probability of Si is shown to be smaller than that of O at the same primary knock-on level. Computations of pair distribution functions and bond angle distributions reveal that this material upon irradiation with energies around the displacement thresholds mainly undergoes structural changes in the medium-range order. In the porous network, while the formation of nonbridging oxygen defects tends to induce shorter Si–O bonds than those formed by bridging oxygen atoms, a remarkable increase of inter-tetrahedral bond angles created by multiple recoils can be observed and associated with the rearrangement of ring statistics.
|
|
|
Received: 29 July 2019
Published: 21 October 2019
|
|
| PACS: |
61.80.Hg
|
(Neutron radiation effects)
|
| |
61.43.Er
|
(Other amorphous solids)
|
| |
61.43.Gt
|
(Powders, porous materials)
|
| |
02.70.Ns
|
(Molecular dynamics and particle methods)
|
|
|
| Fund: Supported by the National Natural Science Foundation of China under Grant No U1830204. |
|
|
|
| [1] | Spaeth M L, Manes K R, Bowers M et al 2016 Fusion Sci. Technol. 69 366 | | [2] | Jiang Y, Chen J, Yang K et al 2017 Optik 139 178 | | [3] | Tian Y, Du J, Han W et al 2017 J. Chem. Phys. 146 054504 | | [4] | Mota F, Caturla M J, Perlado et al 2009 J. Nucl. Mater. 386 75 | | [5] | Kubota A, Caturla M J, Stolken J et al 2003 Nucl. Instrum. Methods Phys. Res. Sect. B 202 88 | | [6] | Beckers J V L and de Leeuw S W 2000 J. Non-Cryst. Solids 261 87 | | [7] | Rimsza J M, Du J C and Chen L Q 2014 J. Am. Ceram. Soc. 97 772 | | [8] | Grimley D I, Wright A C and Sinclair R N 1990 J. Non-Cryst. Solids 119 49 | | [9] | Tian Y, Du J et al 2018 Scr. Mater. 149 58 | | [10] | Du J and Cormack A N 2004 J. Non-Cryst. Solids 349 66 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
