Acta Phys. -Chim. Sin. ›› 1992, Vol. 8 ›› Issue (04): 550-554.doi: 10.3866/PKU.WHXB19920425

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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

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