6H-SiC辐照点缺陷诱发化学无序的分子动力学分析

doi:10.15541/jim20190472

摘要/Abstract

摘要：

为配合6H-SiC中化学无序对其导电性能影响的研究, 本研究运用经典分子动力学方法, 采用LAMMPS软件对6H-SiC的线性级联碰撞过程进行了模拟, 给出了在不同能量、不同种类PKA(Primary Knock-on Atom)的情况下, 6H-SiC单次线性级联碰撞和多次线性级联碰撞过程中主要点缺陷的演化过程, 并统计了多次级联碰撞后化学无序的演化和六种点缺陷各自最终所占的比例。结果表明, 级联碰撞产生的Si-Si键比C-C键更易形成且更加稳定, Si-Si键主要由Si_C反位缺陷形成, C-C键主要由C间隙原子聚集形成, PKA的种类及初始能量影响点缺陷的产额和化学无序的程度, 但不影响六种点缺陷各自的占比。

关键词: 点缺陷, 化学无序, 线性级联碰撞, 分子动力学, 辐照

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

中图分类号:

O439

张修瑜,陈晓菲,王浩,郭寻,薛建明. 6H-SiC辐照点缺陷诱发化学无序的分子动力学分析[J]. 无机材料学报, 2020, 35(8): 889-894.

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.

图/表 6

图1 立方晶胞建模并弛豫后6H-SiC晶体结构示意图

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

图2 不同种类、不同能量PKA线性级联碰撞至弛豫恢复全程的弗伦克尔缺陷对演化情况

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

图3 六种主要点缺陷随PKA数量的演化

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

图4 多次线性级联碰撞后C-C键数量统计

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

图5 多次线性级联碰撞后Si-Si键数量统计

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

图6 多次级联碰撞后六种主要点缺陷最终产额统计

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

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