Ab initio Study on the Structural Stability and Magnetism of Metastable A_3B Phases in Ni-Au (Cu, Zn, Al) Binary Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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概要

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• Based on the projector augmented-wave method, ab initio calculations are performed for 20 representative binary Ni-Au, Ni-Cu, Ni-Zn, and Ni-Al alloys at A_3B composition. The calculations reveal that the D0_<22> Ni_3Au, Ni_3Cu, Ni_3Zn, and L1_2 Ni_3Al are more energetically stable than their respective competitive structures, indicating that the four structures may be formed in some appropriate conditions. The calculations indicate that different structures have small effects on the magnetic moments for Ni_3Au and Ni_3Cu alloys, while have large effects on the magnetic moments for Ni_3Zn and Ni_3Al alloys. It is also predicted that there is strong hybridization between Ni 3d and Cu 3d states in Ni_3Cu and Ni 3d and Au 5d states in Ni_3Au alloys and little hybridization in Ni_3Al and Ni_3Zn, which may significantly affect on structural stability and magnetism of these structures. The calculations suggest that the magnetism may increase the energetic stability of these structures. It is hoped that these interesting finding would stimulate further experimental investigations on the binary metastable Ni-Au (Cu, Zn, Al) intermetallics.

• 社団法人日本物理学会の論文
• 2009-03-15

著者

• Li Jia-hao

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Liu Bai-xin

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Liu Bai-xin

  Advanced Materials Laboratory Department Of Material Science And Engineering Tsinghua University

• CHE Xing-Lai

  Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University

• DAI Ye

  Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University

• Dai Ye

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Che Xing-lai

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

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