摘要
根据非晶态结构的短程有序,Ni,Co和B之间是较强的化学作用以及存在B＿B直接相连的实验事实,利用原子簇模型Ni1-mComB2(m=0,1)和Ni2-nConB2(n=0,1,2)对Ni＿B,Co＿B,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,模型体系Ni1-mComB2和Ni2-nConB2中,B原子供给Ni原子、Co原子电子,这与非晶态合金的实验结果一致.
In order to model the structure of Ni_B,Co_B and Ni_Co_B amorphous alloys,Ni1-mComB2(m=0,1) and Ni2-nConB2(n=0,1,2) cluster models were chosen according to the following experimental fact:the presence of direct B_B contact,a very strong interaction between Ni,Co and B and short_range_ordering in structure.Their calculations by DFT method showed that boron is an electron_donor in the Ni_B,Co_B and Ni_Co_B amorphous alloys while nickel and cobalt is an electron_acceptor,which agrees well with the experimental results.
出处
《鞍山钢铁学院学报》
2002年第6期424-426,430,共4页
Journal of Anshan Institute of Iron and Steel Technology
关键词
原子簇
量子化学
DFT
非晶态合金
clusters Ni_(1-m)Co_mB_2 (m=0,1)
clusters Ni_(2-n)Co_nB_2(n=0,1,2)
quantum chemistry
