Fang Zhigang, Fan Kangnian, Jiang Hualiang. Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 684-688. doi: 10.1088/1674-0068/17/6/684-688
Citation: Fang Zhigang, Fan Kangnian, Jiang Hualiang. Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 684-688. doi: 10.1088/1674-0068/17/6/684-688

Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy

doi: 10.1088/1674-0068/17/6/684-688
Funds:  Project supported by the National Natural Science Foundation of China (29892167, 20073065, 20073008) and the Major State Basic Research Development Program (2000048009).
  • Received Date: 2003-10-10
  • In order to study the electron property and the microlocal structure of Co-P amorphous alloy,a series of single-P(ConP)and two-P(ConP2)cluster models were chosen according to the experiment fact of the possible presence of direct P-P contact and short-range-ordering in the amorphous alloy. ConP and ConP2 cluster models were calculated with the DFT method and calculations showed that P(phosphor)accepted electron from Co(cobalt)in single-P(Co2P(2),Co3P(1)and Co4P(2))cluster models,which agrees well with the Pauli electronegative rule,and a very strong interaction between Co and P resulted in formation stable clusters Co2P(2),Co3P(1)and Co4P(2). However,two-P(ConP2)cluster models and single-P cluster Co5P(1)were unstable,and it was impossible to present direct P-P contact in two-P(ConP2)cluster models. It could be concluded that the clusters Co2P(2),Co3P(1)and Co4P(2) is more reasonable to represent the local structure of Co-P amorphous alloy.
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Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy

doi: 10.1088/1674-0068/17/6/684-688
Funds:  Project supported by the National Natural Science Foundation of China (29892167, 20073065, 20073008) and the Major State Basic Research Development Program (2000048009).

Abstract: In order to study the electron property and the microlocal structure of Co-P amorphous alloy,a series of single-P(ConP)and two-P(ConP2)cluster models were chosen according to the experiment fact of the possible presence of direct P-P contact and short-range-ordering in the amorphous alloy. ConP and ConP2 cluster models were calculated with the DFT method and calculations showed that P(phosphor)accepted electron from Co(cobalt)in single-P(Co2P(2),Co3P(1)and Co4P(2))cluster models,which agrees well with the Pauli electronegative rule,and a very strong interaction between Co and P resulted in formation stable clusters Co2P(2),Co3P(1)and Co4P(2). However,two-P(ConP2)cluster models and single-P cluster Co5P(1)were unstable,and it was impossible to present direct P-P contact in two-P(ConP2)cluster models. It could be concluded that the clusters Co2P(2),Co3P(1)and Co4P(2) is more reasonable to represent the local structure of Co-P amorphous alloy.

Fang Zhigang, Fan Kangnian, Jiang Hualiang. Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 684-688. doi: 10.1088/1674-0068/17/6/684-688
Citation: Fang Zhigang, Fan Kangnian, Jiang Hualiang. Theoretical Study on Electron Property and Local Structure in Co-P Amorphous Alloy[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 684-688. doi: 10.1088/1674-0068/17/6/684-688

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