Nucleation and growth of vacancy clusters in β-SiC during irradiation
Nucleation and growth of vacancy clusters in β-SiC during irradiation
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DOI：
10.1016/j.jnucmat.2008.12.054
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发表时间：
2009-04
影响因子：
3.1
通讯作者：
K. Morishita;Yoshiyuki Watanabe;A. Kohyama;H. Heinisch;F. Gao
中科院分区：
文献类型：
--
作者：
K. Morishita;Yoshiyuki Watanabe;A. Kohyama;H. Heinisch;F. Gao
采用经验多体原子间相互作用势，通过分子动力学和分子静力学计算，得到了β-SiC中空位团簇弛豫构型的形成能和结合能，这是研究团簇成核和生长过程所必需的.β-SiC中空位团簇的形成能取决于团簇的尺寸、空位组成和空位构型。当团簇的尺寸和空位组成已知时，首先给出形成能最低的团簇的空位构型，以使团簇中悬挂键的数目最少。特别是当团簇中硅空位数与碳空位数之比很高或很低时，团簇中反位缺陷的形成特性成为决定团簇稳定构型的关键因素。
Molecular dynamics and molecular static calculations have been performed using the empirical many-body interatomic potential to obtain the formation and binding energies of relaxed configuration of vacancy clusters in β-SiC, which are necessary when the nucleation and growth process of clusters is investigated. The formation energy of vacancy clusters in β-SiC depends on the size, vacancy composition, and vacancy configuration of clusters. When the size and vacancy composition of clusters are given, the vacancy configuration of clusters with the lowest formation energy is primarily given so as to take the smallest number of dangling bonds. Especially when the fraction of the number of silicon vacancies to the number of carbon vacancies in a cluster is quite high or quite low, the formation property of antisite defects in clusters becomes a key factor to determine the stable configuration of clusters.