摘要
根据非晶态合金的结构特点 ,选择系列原子簇模型Ni4 -mComB(m =0 - 3) 对Ni_Co_B非晶态合金用DFT方法进行高水平的量子化学计算 ,结果表明 ,在Ni_Co_B非晶态合金中 ,Co_B键强于Ni_B键 ,Co原子的引入及Co含量的变化对镍原子的电子结构有调变作用 .
In order to understand a structure and property of Ni_Co_B amorphous alloys,a series of cluster models Ni 4-m Co m B (m=0-3) are chosen according to structure characters of short_range_ordering in the amorphous alloys.These cluster models are calculated with DFT method and the results of the calculations show that Co_B bond is stronger than Ni_B bond,and the cobalt added modifty a electric structure of nickel in Ni_Co_B amorphous alloys.
出处
《鞍山钢铁学院学报》
2002年第1期1-3,共3页
Journal of Anshan Institute of Iron and Steel Technology
