• Journal of Inorganic Materials
  • Vol. 35, Issue 8, 889 (2020)
Xiuyu ZHANG1, Xiaofei CHEN2, Hao WANG1, Xun GUO1, and Jianming XUE1、*
Author Affiliations
  • 1State Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871, China
  • 2China Institute of Nuclear Information and Economics, Beijing 100048, China
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    DOI: 10.15541/jim20190472 Cite this Article
    Xiuyu ZHANG, Xiaofei CHEN, Hao WANG, Xun GUO, Jianming XUE. Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC[J]. Journal of Inorganic Materials, 2020, 35(8): 889 Copy Citation Text show less

    Abstract

    To cooperate with studying the influence of chemical disorder on the conductivity of 6H-SiC, the linear collision cascade of 6H-SiC was simulated by the classical molecular dynamics with LAMMPS. Evolution process of main point defects in 6H-SiC during single linear cascade collision and multiple linear cascade collisions under different energy and different types of PKA (Primary Knock-on Atom) is given, while chemical disorder and the final proportion of each of the point defects are counted. The results show that the Si-Si bond generated by the linear cascade collision is easier to form and more stable than the C-C bond. The Si-Si bond is mainly formed by the antisite defect SiC, the C-C bond is mainly formed by the C-interstitial cluster. Their chemical disorder and point defect yield are affected by the type and initial energy of PKA. However, the proportion of each point defect is almost unchanged.
    $E=\frac{1}{2}\underset{i}{\mathop \sum }\,\underset{j\ne i}{\mathop \sum }\,{{V}_{ij}}$

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    ${{V}_{ij}}=(1-{{f}_{\text{F}}}({{r}_{ij}}))V_{ij}^{\text{ZBL}}+{{f}_{\text{F}}}({{r}_{ij}})V_{ij}^{\text{Tersoff}}$

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    ${{f}_{\text{F}}}({{r}_{ij}})=\frac{1}{1+{{e}^{-{{A}_{\text{F}}}({{r}_{ij}}-{{r}_{\text{C}}})}}}$

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    $p=\nu \cdot \text{exp}\left( -\frac{{{E}_{\text{m}}}}{{{k}_{\text{B}}}T} \right)$

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    Xiuyu ZHANG, Xiaofei CHEN, Hao WANG, Xun GUO, Jianming XUE. Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC[J]. Journal of Inorganic Materials, 2020, 35(8): 889
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