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根据Ni-B非晶态结构的短程有序、Ni和B之间是较强的化学作用和结构中存在B-B直接相连的实验事实,选择了Ni_mB_2~(1)(m=1～4)原子簇模型,用DFT方法对其进行高水平的量子化学计算,结果表明,模型体系中,B原子供给Ni原子电子,这与非晶态合金的实验结果一致,为了比较,同时选择了Ni_mB~(2)(m=1～4)模型,计算结果与实验不符,这说明Ni_mB~(1)_2(m=1～4)原子簇模型更能反映非晶态的结构特点.
According to the fact that the Ni-B amorphous structure has short-range order and the strong chemical interaction between Ni and B and the direct BB connection in the structure exist, Ni_mB_2 ~ (1) (m = 1 ~ 4) atoms Cluster model, using DFT method for its high level of quantum chemistry calculations, the results show that, in the model system, B atoms supply Ni atomic electron, which is consistent with the experimental results of amorphous alloys, for comparison, while selected Ni_mB ~ ( 2) (m = 1 ~ 4) model, the calculated results are inconsistent with the experimental results. This indicates that the cluster model of Ni_mB ~ (1) _2 (m = 1 ~ 4) can better reflect the structural characteristics of amorphous.