Chin. Phys. Lett.  2019, Vol. 36 Issue (11): 116102    DOI: 10.1088/0256-307X/36/11/116102
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
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Ji-Hua Zhang, Ye Tian, Wei Han et al  2019 Chin. Phys. Lett. 36 116102
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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.
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Ji-Hua Zhang
Ye Tian
Wei Han
Fang Wang
Fu-Quan Li
Xiao-Dong Yuan
Xia Xiang
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[3]Tian Y, Du J, Han W et al 2017 J. Chem. Phys. 146 054504
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[7]Rimsza J M, Du J C and Chen L Q 2014 J. Am. Ceram. Soc. 97 772
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