Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC

doi:10.15541/jim20190472

Abstract

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 Si_C, 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.

Key words: point defects, chemical disorder, linear collision cascade, molecular dynamics, irradiation

CLC Number:

O439

ZHANG Xiuyu,CHEN Xiaofei,WANG Hao,GUO Xun,XUE Jianming. Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC[J]. Journal of Inorganic Materials, 2020, 35(8): 889-894.

Figures/Tables 6

Fig. 1 Cubic cell modeling and relaxation of 6H-SiC crystal structure

Fig. 2 Evolution of Frenkel pairs of PKA with different energies and different types during the process of linear cascade collision to relaxation recovery (a) 500 eV; (b) 1000 eV; (c) 1500 eV

Fig. 3 Evolution of six main point defects with the number of PKA (a, a′) 500 eV; (b, b′) 1000 eV; (c, c′) 1500 eV

Fig. 4 Statistics on the number of C-C bonds after multi- sub-collision cascade

Fig. 5 Statistics on the number of Si-Si bonds after multi- sub-collision cascade

Fig. 6 The statistical final yield of six main point defects after multi-sub-collision cascade

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