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用分子动力学方法模拟了金刚石中单空位的最近邻原子和次近邻原子的弛豫过程 ,计算所用的碳原子间相互作用势为 Tersoff多体经验势 .结果表明 ,单空位的最近邻原子是向外弛豫的 ,平均弛豫幅度约为 2× 1 0 -2 nm,与 ab- inito方法和团簇理论得到的结果一致 ;次近邻原子在空位产生的瞬间是向内弛豫的 ,然后向内、外弛豫振荡 ,其弛豫的平均效果是向外的 ,平均弛豫幅度约为7× 1 0 -4 nm.空位的产生对最近邻原子的弛豫方向影响较大 ;空位产生后 ,最近邻原子被约束在偏离〈1 1 1〉方向约 0 .1 4°弛豫 .最近邻原子和次近邻原子间的平均键长缩短了约 4× 1 0 -3 nm.
Molecular dynamics simulation was used to simulate the relaxation process of the nearest neighbor atoms and the nearest neighbor atoms of single vacancy in diamond. The interaction potential between carbon atoms used in the calculation is Tersoff multi-body empirical potential. The results show that the nearest neighbor atom of single vacancy is The outward relaxation is about 2 × 10 -2 nm, which is consistent with the ab initio method and the cluster theory. The nearest neighbor atoms relax inwardly at the moment of vacancy generation, and then The inward and outward relaxation oscillations, the relaxation of the average effect is outward, the average relaxation amplitude of about 7 × 1 0-4 nm. The generation of vacancies on the nearest neighbor relaxation direction of the larger; vacancy The nearest neighbor atoms are constrained to relax at a distance of about 0.1 4 ° away from the direction of <1 1 1> The average bond length between the nearest neighbor and the nearest neighbor decreases by about 4 × 10 -3 nm.