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Computer simulation of energy dependence of primary damage states in SiC

机译:初级损伤状态的能量依赖性计算机模拟

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The primary damage state in 3C-SiC has been comprehensively studied by molecular dynamics using a modified Tersoff potential. The simulations examined damage produced by Si and C primary knock-on atoms (PKA) with energies from 0.25 to 30 keV. The study also generated statistics of defect production by simulating a number of PKAs at each energy. The defect production efficiency decreases with increasing PKA energy, as observed previously in metals. However, the cascade lifetime is very short (less than 1 ps), localized melting does not occur, the defect arrangements are highly dispersed, and the tendency for defects to form clusters is much less compared to the case of metals. Frenkel pairs on the C sublattice are more numerous than Si Frenkel pairs, and 10-20% of the displacements are in the form of anti-site defects.
机译:使用改进的纺织型潜力,通过分子动力学全面研究了3C-SiC中的主要损伤状态。仿真检查了Si和C初级敲击原子(PKA)产生的损坏,其能量为0.25至30 keV。该研究还通过模拟每个能量的PKA来产生缺陷产生的统计数据。如先前在金属中观察到的PKA能量增加,缺陷生产效率随着PKA能量的增加而降低。然而,级联寿命非常短(小于1 PS),不会发生局部熔化,缺陷布置高度分散,与金属的情况相比,形成簇的缺陷的趋势远小得多。 C子图案上的Frenkel对比Si Frenkel对更众多,10-20%的位移是反现场缺陷的形式。

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