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High Power Laser and Particle Beams, Volume. 36, Issue 6, 062001(2024)

Reactive force field molecular dynamics simulation of structure and mechanical property of Si-doped glow discharge polymer

Baosheng Huang1, Wu Yang1, Yong Yi1, and Peng Bi2、*
Author Affiliations
  • 1School of Materials and Chemistry, Southwest University of Science and Technology, Mianyang 621010, China
  • 2School of Mathematics and Physics, Southwest University of Science and Technology, Mianyang 621010, China
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    AbstractGet PDF(in Chinese)
    Figures&Tables (7)
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    References (32)
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    Figures & Tables(7)
    Simulated structures of Si-GDP

    Fig. 1. Simulated structures of Si-GDP

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    Molecular species analysis results of different Si-GDP

    Fig. 2. Molecular species analysis results of different Si-GDP

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    Diagram of the longest molecular chains of Si-GDP

    Fig. 3. Diagram of the longest molecular chains of Si-GDP

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    Analysis results of hybrid carbon ratio in each Si-GDP

    Fig. 4. Analysis results of hybrid carbon ratio in each Si-GDP

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    sp3CH3 bonds ratio of each Si-GDP

    Fig. 5. sp3CH3 bonds ratio of each Si-GDP

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    Simulation results of Young's modulus for each Si-GDP

    Fig. 6. Simulation results of Young's modulus for each Si-GDP

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    • Table 1. Model parameters of Si-GDP

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      Table 1. Model parameters of Si-GDP

      model namenumber of atomsSi atom fraction/%RH:(Si+C)density/(g·cm−3)
      allCHSi
      Si-1.21488645825181.21.19 ± 0.030.95
      Si-3.81418597767543.81.19 ± 0.030.95
      Si-6.31420567763906.31.19 ± 0.030.98
      Si-8.614615487871268.61.19 ± 0.031.03
      Si-10.6152452583716210.61.19 ± 0.031.07
      H-0.9514196136921148.6 ± 0.40.951.08
      H-1.0013965806981188.6 ± 0.41.001.04
      H-1.0714025547251238.6 ± 0.41.071.02
      H-1.2314715348101278.6 ± 0.41.231.01
      H-1.2914364968081328.6 ± 0.41.290.97
      D-0.791108463573726.3 ± 0.11.10 ± 0.020.79
      D-0.911306533693806.3 ± 0.11.10 ± 0.020.91
      D-0.991401580733886.3 ± 0.11.10 ± 0.020.99
      D-1.091538638804966.3 ± 0.11.10 ± 0.021.09
      D-1.1916937038861046.3 ± 0.11.10 ± 0.021.19
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    Baosheng Huang, Wu Yang, Yong Yi, Peng Bi. Reactive force field molecular dynamics simulation of structure and mechanical property of Si-doped glow discharge polymer[J]. High Power Laser and Particle Beams, 2024, 36(6): 062001

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    Paper Information

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    Received: Sep. 15, 2023

    Accepted: Mar. 7, 2024

    Published Online: Jun. 3, 2024

    The Author Email: Peng Bi (bipeng010@swust.edu.cn)

    DOI:10.11884/HPLPB202436.230316

    Topics

    laser devices and laser physics
    Lasers and Laser Optics
    Laser physics
    laser manufacturing
    Instrumentation, Measurement and Metrology