中文摘要：

为深入了解非晶态Co-Fe-B合金的性质,本文从能量学视角,对团簇Co2FeB2和CoFe2B2各构型所占比例定量分析,探究其稳定性,发现团簇Co2FeB2的结合能和吉布斯自由能变化量随构型能量增加出现剧变点,临界能量约为463.061a.u,主要存在构型为能量低于临界值的两种戴帽三角锥和一种四角锥构型。团簇CoFe2B2的结合能和吉布斯自由能变不存在剧变点,有多种异构体共存。高Co含量的团簇有较小的结合能和吉布斯自由能变化量,稳定性弱,此结论符合相关文献报道。

英文摘要：

For further understanding the properties of amorphous alloy Co-Fe-B, we analyse the proportion of different configurations in cluster Co2FeB2 and CoFe2B2 quantitatively and research on the stability of cluster Co2FeB2 and Co Fe2B2 from the aspect of energy. The conclusions was drew that with the increasing of energy of cluster Co2FeB2. the binding energy and the change of Gibbs free energy for cluster Co2FeB2 exist a tipping point, the critical value of energy is about 463.061 a.u, the energy of main configuration that its structure is trigonal bipyramidal and triangular pyramid with hat is lower than the critical value. The binding energy and the change of Gibbs free energy of cluster CoFe2B2 has no tipping point, there are many isomers for it. The binding energy and the change of Gibbs free energy are less for high Co cluster and the stability is weak for high Co cluster, the conclusion conformed the documental reports.