CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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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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Cite this article: |
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.
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Received: 29 July 2019
Published: 21 October 2019
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PACS: |
61.80.Hg
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(Neutron radiation effects)
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61.43.Er
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(Other amorphous solids)
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61.43.Gt
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(Powders, porous materials)
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02.70.Ns
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(Molecular dynamics and particle methods)
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Fund: Supported by the National Natural Science Foundation of China under Grant No U1830204. |
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