物理化学学报 >> 1992, Vol. 8 >> Issue (04): 550-554.doi: 10.3866/PKU.WHXB19920425

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非晶态Co-B的局域电子结构的Xα原子簇计算

倪敏; 贺黎明; 金乾元; 刘洪霖   

  1. 华东化工学院物理系,上海 200237;中国科学院上海冶金研究所
  • 收稿日期:1991-03-11 修回日期:1991-10-08 发布日期:1992-08-15
  • 通讯作者: 倪敏

DV-Xα Cluster Calculations of Local Electronic Structure for Amorphous Co-B Alloy

Ni Min; He Li-Ming; Jin Qian-Yuan; Liu Hong-Lin   

  1. Department of Physics, East China University of Chemical Technology, Shanghia 200237; Shanghai Institute of Metallurgy, Academia Sinica.
  • Received:1991-03-11 Revised:1991-10-08 Published:1992-08-15
  • Contact: Ni Min

关键词: 金属玻璃Co-B, 电子结构, DV-Xα

Abstract: In the research on metallic glass, there are arguments against the "rigid band charge transfer", model which assumes a charge transfer from metalloid atoms to transition metal atoms to explain the experimental evidence of linear reduction of average atomic magnetic moment with the increasing concentration of metalloid atoms, but they could not explain the experimental relation of the reduction. In the present work, spin-polarized SCC-DV-X_a calculation for atomic clusters for metallic glass Co-B has been empoloyed to investigate the local electronic structure and magnetic property of the metallic glass. As opposed to the "rigid band charge transfer" model, calculation in the present work indicates that charge transfers from Co4s to both B and Co3d. It is found that there is Co3d4s-B2p hybird bonding in Co-B, which leads to the linear reduction of average atomic magnetic moment. Thus the explanation removes the above controversy.

Key words: Metallic glass Co-B, Local electrouic structure, DV-Xα